LMucko/crystallography-open-database huggingface dataset:
N-Vinyl-2-oxazolidinones: Efficient Chiral Dienophiles for the [4 + 2]-Based de Novo Synthesis of New N-2-Deoxyglycosides
Catherine Gaulon; Robert Dhal; Teddy Chapin; Vincent Maisonneuve; Gilles Dujardin; Journal of Organic Chemistry 69 (2004) 4192–4202; doi:10.1021/jo040102y

data_4021021
_publ_section_title
;
 N-Vinyl-2-oxazolidinones: Efficient Chiral Dienophiles
 for the [4 + 2]-Based de Novo Synthesis of New N-2-Deoxyglycosides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4192
_journal_page_last               4202
_journal_paper_doi               10.1021/jo040102y
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C16 H25 N O6'
_chemical_formula_sum            'C16 H25 N O6'
_chemical_formula_weight         327.37
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.36(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.590(6)
_cell_length_b                   9.8059(16)
_cell_length_c                   11.04(2)
_cell_measurement_temperature    293(2)
_cell_volume                     887.4(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.225
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021021
N-Vinyl-2-oxazolidinones: Efficient Chiral Dienophiles for the [4 + 2]-Based de Novo Synthesis of New N-2-Deoxyglycosides
Catherine Gaulon; Robert Dhal; Teddy Chapin; Vincent Maisonneuve; Gilles Dujardin; Journal of Organic Chemistry 69 (2004) 4192–4202; doi:10.1021/jo040102y

data_4021022
_publ_section_title
;
 N-Vinyl-2-oxazolidinones: Efficient Chiral Dienophiles
 for the [4 + 2]-Based de Novo Synthesis of New N-2-Deoxyglycosides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4192
_journal_page_last               4202
_journal_paper_doi               10.1021/jo040102y
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C21 H27 N O6'
_chemical_formula_sum            'C21 H27 N O6'
_chemical_formula_weight         389.44
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.964(4)
_cell_length_b                   9.920(5)
_cell_length_c                   11.170(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1044.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.239
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021022
Synthesis and Application of a New Bisphosphite Ligand Collection for Asymmetric Hydroformylation of Allyl Cyanide
Christopher J. Cobley; Kelli Gardner; Jerzy Klosin; Céline Praquin; Catherine Hill; Gregory T. Whiteker; Antonio Zanotti-Gerosa; Jeffrey L. Petersen; Khalil A. Abboud; Journal of Organic Chemistry 69 (2004) 4031–4040; doi:10.1021/jo040128p

data_4021023
_publ_section_title
;
 Synthesis and Application of a New Bisphosphite Ligand
 Collection for Asymmetric Hydroformylation of Allyl Cyanide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4031
_journal_page_last               4040
_journal_paper_doi               10.1021/jo040128p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C64 H78 N2 O6 P2'
_chemical_formula_weight         1033.22
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.117(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.729(2)
_cell_length_b                   9.8732(14)
_cell_length_c                   19.745(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3008.7(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.140
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021023
Synthesis and Application of a New Bisphosphite Ligand Collection for Asymmetric Hydroformylation of Allyl Cyanide
Christopher J. Cobley; Kelli Gardner; Jerzy Klosin; Céline Praquin; Catherine Hill; Gregory T. Whiteker; Antonio Zanotti-Gerosa; Jeffrey L. Petersen; Khalil A. Abboud; Journal of Organic Chemistry 69 (2004) 4031–4040; doi:10.1021/jo040128p

data_4021024
_publ_section_title
;
 Synthesis and Application of a New Bisphosphite Ligand
 Collection for Asymmetric Hydroformylation of Allyl Cyanide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4031
_journal_page_last               4040
_journal_paper_doi               10.1021/jo040128p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C65 H79 O8 P2 Rh, 1/4(C7 H8), C2 H3 N'
_chemical_formula_sum            'C68.75 H84 N O8 P2 Rh'
_chemical_formula_weight         1217.22
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.2670(13)
_cell_length_b                   22.2381(16)
_cell_length_c                   65.457(5)
_cell_measurement_temperature    173(2)
_cell_volume                     26590(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.216
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4021024
Synthesis and Application of a New Bisphosphite Ligand Collection for Asymmetric Hydroformylation of Allyl Cyanide
Christopher J. Cobley; Kelli Gardner; Jerzy Klosin; Céline Praquin; Catherine Hill; Gregory T. Whiteker; Antonio Zanotti-Gerosa; Jeffrey L. Petersen; Khalil A. Abboud; Journal of Organic Chemistry 69 (2004) 4031–4040; doi:10.1021/jo040128p

data_4021025
_publ_section_title
;
 Synthesis and Application of a New Bisphosphite Ligand
 Collection for Asymmetric Hydroformylation of Allyl Cyanide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4031
_journal_page_last               4040
_journal_paper_doi               10.1021/jo040128p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C64 H78 N2 O6 P2'
_chemical_formula_weight         1033.22
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.117(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.729(2)
_cell_length_b                   9.8732(14)
_cell_length_c                   19.745(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3008.7(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.140
_cod_duplicate_entry             4021023
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021025
Synthesis and Application of a New Bisphosphite Ligand Collection for Asymmetric Hydroformylation of Allyl Cyanide
Christopher J. Cobley; Kelli Gardner; Jerzy Klosin; Céline Praquin; Catherine Hill; Gregory T. Whiteker; Antonio Zanotti-Gerosa; Jeffrey L. Petersen; Khalil A. Abboud; Journal of Organic Chemistry 69 (2004) 4031–4040; doi:10.1021/jo040128p

data_4021026
_publ_section_title
;
 Synthesis and Application of a New Bisphosphite Ligand
 Collection for Asymmetric Hydroformylation of Allyl Cyanide
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4031
_journal_page_last               4040
_journal_paper_doi               10.1021/jo040128p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C65 H79 O8 P2 Rh, 1/4(C7 H8), C2 H3 N'
_chemical_formula_sum            'C68.75 H84 N O8 P2 Rh'
_chemical_formula_weight         1217.22
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.2670(13)
_cell_length_b                   22.2381(16)
_cell_length_c                   65.457(5)
_cell_measurement_temperature    173(2)
_cell_volume                     26590(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.216
_cod_duplicate_entry             4021024
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4021026
Simple Amine/Pd(OAc)~2~-Catalyzed Suzuki Coupling Reactions of Aryl Bromides under Mild Aerobic Conditions
Bin Tao; David W. Boykin; Journal of Organic Chemistry 69 (2004) 4330–4335; doi:10.1021/jo040147z

data_4021027
_publ_section_title
;
 Simple Amine/Pd(OAc)~2~-Catalyzed Suzuki Coupling Reactions
 of Aryl Bromides under Mild Aerobic Conditions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4330
_journal_page_last               4335
_journal_paper_doi               10.1021/jo040147z
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         {[(C6H11)2NH]2(CH3COO)2}Pd
_chemical_formula_sum            'C28 H52 N2 O4 Pd'
_chemical_formula_weight         587.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.122(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9497(6)
_cell_length_b                   15.3708(11)
_cell_length_c                   10.6571(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1466.03(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.330
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021027
Probes for Narcotic Receptor-Mediated Phenomena. 33. Construction of a Strained trans-5,6-Ring System by Displacement of a Nitro-Activated Aromatic Fluorine. Synthesis of the Penultimate Oxide-Bridged Phenylmorphans
Akihiro Hashimoto; Anna K. Przybyl; Joannes T. M. Linders; Shinichi Kodato; Xinrong Tian; Jeffrey R. Deschamps; Clifford George; Judith L. Flippen-Anderson; Arthur E. Jacobson; Kenner C. Rice; Journal of Organic Chemistry 69 (2004) 5322–5327; doi:10.1021/jo040159k

data_4021028
_publ_section_title
;
 Probes for Narcotic Receptor-Mediated Phenomena. 33.
 Construction of a Strained trans-5,6-Ring System by Displacement
 of a Nitro-Activated Aromatic Fluorine. Synthesis of
 the Penultimate Oxide-Bridged Phenylmorphans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5322
_journal_page_last               5327
_journal_paper_doi               10.1021/jo040159k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C15 H20 F N2 O3, Br'
_chemical_formula_sum            'C15 H20 Br F N2 O3'
_chemical_formula_weight         375.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.494(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9313(18)
_cell_length_b                   7.0518(7)
_cell_length_c                   12.8453(14)
_cell_measurement_temperature    93(1)
_cell_volume                     1523.8(3)
_diffrn_ambient_temperature      93(1)
_exptl_crystal_density_diffrn    1.636
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4021028
Probes for Narcotic Receptor-Mediated Phenomena. 33. Construction of a Strained trans-5,6-Ring System by Displacement of a Nitro-Activated Aromatic Fluorine. Synthesis of the Penultimate Oxide-Bridged Phenylmorphans
Akihiro Hashimoto; Anna K. Przybyl; Joannes T. M. Linders; Shinichi Kodato; Xinrong Tian; Jeffrey R. Deschamps; Clifford George; Judith L. Flippen-Anderson; Arthur E. Jacobson; Kenner C. Rice; Journal of Organic Chemistry 69 (2004) 5322–5327; doi:10.1021/jo040159k

data_4021029
_publ_section_title
;
 Probes for Narcotic Receptor-Mediated Phenomena. 33.
 Construction of a Strained trans-5,6-Ring System by Displacement
 of a Nitro-Activated Aromatic Fluorine. Synthesis of
 the Penultimate Oxide-Bridged Phenylmorphans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5322
_journal_page_last               5327
_journal_paper_doi               10.1021/jo040159k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C15 H19 N O2, Br'
_chemical_formula_sum            'C15 H19 Br N O2'
_chemical_formula_weight         325.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.7310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3039(5)
_cell_length_b                   24.092(2)
_cell_length_c                   9.7132(8)
_cell_measurement_temperature    93(1)
_cell_volume                     1405.1(2)
_diffrn_ambient_temperature      93(1)
_exptl_crystal_density_diffrn    1.537
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021029
Probes for Narcotic Receptor-Mediated Phenomena. 33. Construction of a Strained trans-5,6-Ring System by Displacement of a Nitro-Activated Aromatic Fluorine. Synthesis of the Penultimate Oxide-Bridged Phenylmorphans
Akihiro Hashimoto; Anna K. Przybyl; Joannes T. M. Linders; Shinichi Kodato; Xinrong Tian; Jeffrey R. Deschamps; Clifford George; Judith L. Flippen-Anderson; Arthur E. Jacobson; Kenner C. Rice; Journal of Organic Chemistry 69 (2004) 5322–5327; doi:10.1021/jo040159k

data_4021030
_publ_section_title
;
 Probes for Narcotic Receptor-Mediated Phenomena. 33.
 Construction of a Strained trans-5,6-Ring System by Displacement
 of a Nitro-Activated Aromatic Fluorine. Synthesis of
 the Penultimate Oxide-Bridged Phenylmorphans
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5322
_journal_page_last               5327
_journal_paper_doi               10.1021/jo040159k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C15 H21 F N O, Br'
_chemical_formula_sum            'C15 H21 Br F N O'
_chemical_formula_weight         330.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8054(2)
_cell_length_b                   7.16180(10)
_cell_length_c                   12.92540(10)
_cell_measurement_temperature    198(2)
_cell_volume                     1462.82(3)
_diffrn_ambient_temperature      198(2)
_exptl_crystal_density_diffrn    1.499
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021030
Oxybenziporphyrins, Oxypyriporphyrins, Benzocarbaporphyrins, and Their 23-Oxa and 23-Thia Analogues: Synthesis, Spectroscopic Characterization, Metalation, and Structural Characterization of a Palladium(II) Organometallic Derivative
Dachun Liu; Gregory M. Ferrence; Timothy D. Lash; Journal of Organic Chemistry 69 (2004) 6079–6093; doi:10.1021/jo040180l

data_4021031
_publ_section_title
;
 Oxybenziporphyrins, Oxypyriporphyrins, Benzocarbaporphyrins,
 and Their 23-Oxa and 23-Thia Analogues:
 Synthesis, Spectroscopic Characterization, Metalation, and Structural
 Characterization of a Palladium(II) Organometallic Derivative
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6079
_journal_page_last               6093
_journal_paper_doi               10.1021/jo040180l
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C31 H26 N2 O1 Pd1'
_chemical_formula_sum            'C31 H26 N2 O Pd'
_chemical_formula_weight         548.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.939(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7507(12)
_cell_length_b                   16.638(2)
_cell_length_c                   14.9555(19)
_cell_measurement_temperature    193(2)
_cell_volume                     2294.9(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.589
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021031
Bonding along a Linear B···N···B Triad
Peter D. Livant; D. John D. Northcott; Yiping Shen; Thomas R. Webb; Journal of Organic Chemistry 69 (2004) 6564–6571; doi:10.1021/jo040199o

data_4021032
_publ_section_title
;
 Bonding along a Linear B&#x00B7;&#x00B7;&#x00B7;N&#x00B7;&#x00B7;&#x00B7;B 
Triad
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6564
_journal_page_last               6571
_journal_paper_doi               10.1021/jo040199o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H17 B2 N O7'
_chemical_formula_weight         428.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.89(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.108(5)
_cell_length_b                   14.080(6)
_cell_length_c                   13.864(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1970.6(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.446
_refine_ls_R_factor_obs          0.0507
_refine_ls_wR_factor_obs         0.1164
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021032
Bonding along a Linear B···N···B Triad
Peter D. Livant; D. John D. Northcott; Yiping Shen; Thomas R. Webb; Journal of Organic Chemistry 69 (2004) 6564–6571; doi:10.1021/jo040199o

data_4021033
_publ_section_title
;
 Bonding along a Linear B&#x00B7;&#x00B7;&#x00B7;N&#x00B7;&#x00B7;&#x00B7;B 
Triad
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6564
_journal_page_last               6571
_journal_paper_doi               10.1021/jo040199o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H31 N O10'
_chemical_formula_weight         517.52
_chemical_melting_point_C        308-9
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.092(5)
_cell_length_b                   8.590(2)
_cell_length_c                   21.856(6)
_cell_measurement_temperature    294(2)
_cell_volume                     2636.8(13)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.304
_refine_ls_R_factor_obs          0.0658
_refine_ls_wR_factor_obs         0.1486
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021033