LMucko/crystallography-open-database huggingface dataset:
On the Reaction of 1-Oxa-4-thiaspiro[4.5]decan-7-one with PhLi. A Reinvestigation
Veejendra K. Yadav; Govindaraji Senthil; Latika Singh; Masood Parvez; Journal of Organic Chemistry 69 (2004) 8131–8132; doi:10.1021/jo0489364

data_4021118
_publ_section_title
;
 On the Reaction of 1-Oxa-4-thiaspiro[4.5]decan-7-one
 with PhLi. A Reinvestigation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8131
_journal_page_last               8132
_journal_paper_doi               10.1021/jo0489364
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H16 N2 O7 S'
_chemical_formula_weight         368.36
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.139(3)
_cell_length_b                   19.0730(10)
_cell_length_c                   7.8480(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1667.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.467
_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               4021118
New C-C Coupling Reaction of Cyclic Nitronates with Carbon Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
Vladimir O. Smirnov; Sema L. Ioffe; Alexander A. Tishkov; Yulia A. Khomutova; Ivan D. Nesterov; Michael Yu. Antipin; William A. Smit; Vladimir A. Tartakovsky; Journal of Organic Chemistry 69 (2004) 8485–8488; doi:10.1021/jo048944k

data_4021119
_publ_section_title
;
 New C-C Coupling Reaction of Cyclic Nitronates with Carbon
 Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8485
_journal_page_last               8488
_journal_paper_doi               10.1021/jo048944k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C33 H44 N2 O2 Si'
_chemical_formula_weight         528.79
_chemical_melting_point          422.15
_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                 95.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.564(3)
_cell_length_b                   10.347(2)
_cell_length_c                   19.165(4)
_cell_measurement_temperature    110(2)
_cell_volume                     3071.0(11)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.144
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '149 C' was changed to '422.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021119
New C-C Coupling Reaction of Cyclic Nitronates with Carbon Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
Vladimir O. Smirnov; Sema L. Ioffe; Alexander A. Tishkov; Yulia A. Khomutova; Ivan D. Nesterov; Michael Yu. Antipin; William A. Smit; Vladimir A. Tartakovsky; Journal of Organic Chemistry 69 (2004) 8485–8488; doi:10.1021/jo048944k

data_4021120
_publ_section_title
;
 New C-C Coupling Reaction of Cyclic Nitronates with Carbon
 Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8485
_journal_page_last               8488
_journal_paper_doi               10.1021/jo048944k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C21 H35 N O5 Si'
_chemical_formula_weight         409.59
_chemical_melting_point          359.15
_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                 95.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1304(12)
_cell_length_b                   21.194(4)
_cell_length_c                   17.429(4)
_cell_measurement_temperature    110(2)
_cell_volume                     2254.4(8)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.207
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '86 C' was changed to '359.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021120
New C-C Coupling Reaction of Cyclic Nitronates with Carbon Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
Vladimir O. Smirnov; Sema L. Ioffe; Alexander A. Tishkov; Yulia A. Khomutova; Ivan D. Nesterov; Michael Yu. Antipin; William A. Smit; Vladimir A. Tartakovsky; Journal of Organic Chemistry 69 (2004) 8485–8488; doi:10.1021/jo048944k

data_4021121
_publ_section_title
;
 New C-C Coupling Reaction of Cyclic Nitronates with Carbon
 Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8485
_journal_page_last               8488
_journal_paper_doi               10.1021/jo048944k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H37 N O6 Si'
_chemical_formula_weight         439.62
_chemical_melting_point          359.15
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.210(2)
_cell_length_b                   13.483(3)
_cell_length_c                   16.459(3)
_cell_measurement_temperature    170(2)
_cell_volume                     2487.6(9)
_diffrn_ambient_temperature      170(2)
_exptl_crystal_density_diffrn    1.174
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '86 C' was changed to '359.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4021121
New C-C Coupling Reaction of Cyclic Nitronates with Carbon Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
Vladimir O. Smirnov; Sema L. Ioffe; Alexander A. Tishkov; Yulia A. Khomutova; Ivan D. Nesterov; Michael Yu. Antipin; William A. Smit; Vladimir A. Tartakovsky; Journal of Organic Chemistry 69 (2004) 8485–8488; doi:10.1021/jo048944k

data_4021122
_publ_section_title
;
 New C-C Coupling Reaction of Cyclic Nitronates with Carbon
 Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8485
_journal_page_last               8488
_journal_paper_doi               10.1021/jo048944k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H35 N O6 Si'
_chemical_formula_weight         437.60
_chemical_melting_point          347.15
_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                 98.406(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.887(3)
_cell_length_b                   16.592(4)
_cell_length_c                   11.512(3)
_cell_measurement_temperature    110(2)
_cell_volume                     2435.2(10)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.194
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '74 C' was changed to '347.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021122
New C-C Coupling Reaction of Cyclic Nitronates with Carbon Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
Vladimir O. Smirnov; Sema L. Ioffe; Alexander A. Tishkov; Yulia A. Khomutova; Ivan D. Nesterov; Michael Yu. Antipin; William A. Smit; Vladimir A. Tartakovsky; Journal of Organic Chemistry 69 (2004) 8485–8488; doi:10.1021/jo048944k

data_4021123
_publ_section_title
;
 New C-C Coupling Reaction of Cyclic Nitronates with Carbon
 Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8485
_journal_page_last               8488
_journal_paper_doi               10.1021/jo048944k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H34 N2 O8 Si'
_chemical_formula_weight         482.60
_chemical_melting_point          385.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.03(3)
_cell_angle_beta                 100.88(3)
_cell_angle_gamma                99.88(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7330(17)
_cell_length_b                   11.707(2)
_cell_length_c                   13.866(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1349.6(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.188
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '112 C' was changed to '385.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4021123
New C-C Coupling Reaction of Cyclic Nitronates with Carbon Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
Vladimir O. Smirnov; Sema L. Ioffe; Alexander A. Tishkov; Yulia A. Khomutova; Ivan D. Nesterov; Michael Yu. Antipin; William A. Smit; Vladimir A. Tartakovsky; Journal of Organic Chemistry 69 (2004) 8485–8488; doi:10.1021/jo048944k

data_4021124
_publ_section_title
;
 New C-C Coupling Reaction of Cyclic Nitronates with Carbon
 Nucleophiles. Umpolung of the Conventional Reactivity of Nitronates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8485
_journal_page_last               8488
_journal_paper_doi               10.1021/jo048944k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H37 N O4 Si'
_chemical_formula_weight         407.62
_chemical_melting_point          378.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.856(5)
_cell_angle_beta                 75.572(6)
_cell_angle_gamma                82.530(6)
_cell_formula_units_Z            2
_cell_length_a                   9.423(2)
_cell_length_b                   9.858(2)
_cell_length_c                   13.376(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1176.3(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.151
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '105 C' was changed to '378.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4021124
Design, Synthesis, and Evaluation of Acyclic C-Nucleoside and N-Methylated Derivatives of the Ribitylaminopyrimidine Substrate of Lumazine Synthase as Potential Enzyme Inhibitors and Mechanistic Probes
Jinhua Chen; Thota Sambaiah; Boris Illarionov; Markus Fischer; Adelbert Bacher; Mark Cushman; Journal of Organic Chemistry 69 (2004) 6996–7003; doi:10.1021/jo048975f

data_4021125
_publ_section_title
;
 Design, Synthesis, and Evaluation of Acyclic C-Nucleoside and
 N-Methylated Derivatives of the Ribitylaminopyrimidine
 Substrate of Lumazine Synthase as Potential Enzyme Inhibitors
 and Mechanistic Probes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6996
_journal_page_last               7003
_journal_paper_doi               10.1021/jo048975f
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C10 H15 N3 O8'
_chemical_formula_sum            'C10 H15 N3 O8'
_chemical_formula_weight         305.25
_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                 95.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.230(5)
_cell_length_b                   7.452(3)
_cell_length_c                   18.389(9)
_cell_measurement_temperature    150
_cell_volume                     1259.3(10)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.61
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021125
Design, Synthesis, and Evaluation of Acyclic C-Nucleoside and N-Methylated Derivatives of the Ribitylaminopyrimidine Substrate of Lumazine Synthase as Potential Enzyme Inhibitors and Mechanistic Probes
Jinhua Chen; Thota Sambaiah; Boris Illarionov; Markus Fischer; Adelbert Bacher; Mark Cushman; Journal of Organic Chemistry 69 (2004) 6996–7003; doi:10.1021/jo048975f

data_4021126
_publ_section_title
;
 Design, Synthesis, and Evaluation of Acyclic C-Nucleoside and
 N-Methylated Derivatives of the Ribitylaminopyrimidine
 Substrate of Lumazine Synthase as Potential Enzyme Inhibitors
 and Mechanistic Probes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6996
_journal_page_last               7003
_journal_paper_doi               10.1021/jo048975f
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H27 N3 O10'
_chemical_formula_weight         445.43
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4218(2)
_cell_length_b                   12.1169(3)
_cell_length_c                   8.5406(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2113.36(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.400
_cod_database_code               4021126
Molecular Recognition of Carbohydrates with Acyclic Pyridine-Based Receptors
Monika Mazik; Wolfgang Radunz; Roland Boese; Journal of Organic Chemistry 69 (2004) 7448–7462; doi:10.1021/jo048979k

data_4021127
_publ_section_title
;
 Molecular Recognition of Carbohydrates with Acyclic Pyridine-Based Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7448
_journal_page_last               7462
_journal_paper_doi               10.1021/jo048979k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C27 H24 N6 O3'
_chemical_formula_weight         480.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.380(3)
_cell_angle_beta                 81.034(3)
_cell_angle_gamma                78.366(3)
_cell_formula_units_Z            4
_cell_length_a                   8.5933(13)
_cell_length_b                   11.5680(17)
_cell_length_c                   24.985(4)
_cell_measurement_temperature    203(2)
_cell_volume                     2384.8(6)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.338
_cod_database_code               4021127
Molecular Recognition of Carbohydrates with Acyclic Pyridine-Based Receptors
Monika Mazik; Wolfgang Radunz; Roland Boese; Journal of Organic Chemistry 69 (2004) 7448–7462; doi:10.1021/jo048979k

data_4021128
_publ_section_title
;
 Molecular Recognition of Carbohydrates with Acyclic Pyridine-Based Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7448
_journal_page_last               7462
_journal_paper_doi               10.1021/jo048979k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C27 H24 N6 O4 + C2 H6 O'
_chemical_formula_sum            'C29 H30 N6 O5'
_chemical_formula_weight         526.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.620(3)
_cell_angle_beta                 95.106(3)
_cell_angle_gamma                90.008(3)
_cell_formula_units_Z            2
_cell_length_a                   4.8751(8)
_cell_length_b                   14.134(2)
_cell_length_c                   19.687(3)
_cell_measurement_temperature    203(2)
_cell_volume                     1348.4(4)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.297
_cod_database_code               4021128
Molecular Recognition of Carbohydrates with Acyclic Pyridine-Based Receptors
Monika Mazik; Wolfgang Radunz; Roland Boese; Journal of Organic Chemistry 69 (2004) 7448–7462; doi:10.1021/jo048979k

data_4021129
_publ_section_title
;
 Molecular Recognition of Carbohydrates with Acyclic Pyridine-Based Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7448
_journal_page_last               7462
_journal_paper_doi               10.1021/jo048979k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C30 H30 N6 O3'
_chemical_formula_weight         522.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.882(2)
_cell_angle_beta                 93.929(2)
_cell_angle_gamma                119.408(2)
_cell_formula_units_Z            4
_cell_length_a                   14.4095(17)
_cell_length_b                   14.4662(17)
_cell_length_c                   15.2004(18)
_cell_measurement_temperature    203(2)
_cell_volume                     2595.4(5)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.337
_cod_database_code               4021129
Molecular Recognition of Carbohydrates with Acyclic Pyridine-Based Receptors
Monika Mazik; Wolfgang Radunz; Roland Boese; Journal of Organic Chemistry 69 (2004) 7448–7462; doi:10.1021/jo048979k

data_4021130
_publ_section_title
;
 Molecular Recognition of Carbohydrates with Acyclic Pyridine-Based Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7448
_journal_page_last               7462
_journal_paper_doi               10.1021/jo048979k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C33 H42 N6 * 2 C2 H6 O2'
_chemical_formula_sum            'C37 H54 N6 O4'
_chemical_formula_weight         614.86
_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                 95.819(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.877(6)
_cell_length_b                   15.091(10)
_cell_length_c                   27.207(19)
_cell_measurement_temperature    203(2)
_cell_volume                     3626(4)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.126
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021130
Molecular Recognition of Carbohydrates with Acyclic Pyridine-Based Receptors
Monika Mazik; Wolfgang Radunz; Roland Boese; Journal of Organic Chemistry 69 (2004) 7448–7462; doi:10.1021/jo048979k

data_4021131
_publ_section_title
;
 Molecular Recognition of Carbohydrates with Acyclic Pyridine-Based Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7448
_journal_page_last               7462
_journal_paper_doi               10.1021/jo048979k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C38 H54 N6 O'
_chemical_formula_weight         610.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.06(3)
_cell_angle_beta                 86.84(2)
_cell_angle_gamma                88.45(2)
_cell_formula_units_Z            2
_cell_length_a                   8.588(7)
_cell_length_b                   14.619(11)
_cell_length_c                   15.233(13)
_cell_measurement_temperature    203(2)
_cell_volume                     1745(2)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.162
_cod_database_code               4021131