LMucko/crystallography-open-database huggingface dataset:
Stereocontrolled Syntheses of the Nemorensic Acids Using 6-Diazoheptane-2,5-dione in Carbonyl Ylide Cycloadditions
David M. Hodgson; Frédéric Le Strat; Thomas D. Avery; Andrew C. Donohue; Tobias Brückl; Journal of Organic Chemistry 69 (2004) 8796–8803; doi:10.1021/jo048446b

data_4021048
_publ_section_title
;
 Stereocontrolled Syntheses of the Nemorensic Acids Using
 6-Diazoheptane-2,5-dione in Carbonyl Ylide Cycloadditions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8796
_journal_page_last               8803
_journal_paper_doi               10.1021/jo048446b
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         ' C10 H18 O3 '
_chemical_formula_sum            'C10 H18 O3'
_chemical_formula_weight         186.25
_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
_cell_angle_beta                 101.2986(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9658(2)
_cell_length_b                   12.6612(3)
_cell_length_c                   13.5514(4)
_cell_measurement_temperature    150
_cell_volume                     1003.8
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.232
_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_original_formula_sum        ' C10 H18 O3 '
_cod_database_code               4021048
Pseudoprolines as Removable Turn Inducers: Tools for the Cyclization of Small Peptides
Danielle Skropeta; Katrina A. Jolliffe; Peter Turner; Journal of Organic Chemistry 69 (2004) 8804–8809; doi:10.1021/jo0484732

data_4021049
_publ_section_title
;
 Pseudoprolines as Removable Turn Inducers:
 Tools for the Cyclization of Small Peptides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8804
_journal_page_last               8809
_journal_paper_doi               10.1021/jo0484732
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration syn
_chemical_formula_sum            'C36 H64 N6 O11'
_chemical_formula_weight         756.93
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   13.964(3)
_cell_length_b                   14.014(3)
_cell_length_c                   21.067(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4122.6(15)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.220
_cod_database_code               4021049
Anion Radical [2 + 2] Cycloaddition as a Mechanistic Probe: Stoichiometry- and Concentration-Dependent Partitioning of Electron-Transfer and Alkylation Pathways in the Reaction of the Gilman Reagent Me~2~CuLi·LiI with Bis(enones)
Jingkui Yang; David F. Cauble; Adam J. Berro; Nathan L. Bauld; Michael J. Krische; Journal of Organic Chemistry 69 (2004) 7979–7984; doi:10.1021/jo048499t

data_4021050
_publ_section_title
;
 Anion Radical [2 + 2] Cycloaddition as a Mechanistic Probe:
 Stoichiometry- and Concentration-Dependent Partitioning
 of Electron-Transfer and Alkylation Pathways in the Reaction
 of the Gilman Reagent Me~2~CuLi&#x00B7;LiI with Bis(enones)
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7979
_journal_page_last               7984
_journal_paper_doi               10.1021/jo048499t
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C22 H24 O2'
_chemical_formula_weight         320.41
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.9116(3)
_cell_length_b                   5.56190(10)
_cell_length_c                   36.4494(8)
_cell_measurement_temperature    223(2)
_cell_volume                     3428.45(11)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.242
_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               4021050
Synthesis and Characterization of Dibenzodioxadiselenafulvalene
Takahiro Kojima; Kohtaro Tanaka; Takayuki Ishida; Takashi Nogami; Journal of Organic Chemistry 69 (2004) 9319–9322; doi:10.1021/jo048501g

data_4021051
_publ_section_title
;
 Synthesis and Characterization of Dibenzodioxadiselenafulvalene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9319
_journal_page_last               9322
_journal_paper_doi               10.1021/jo048501g
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C14 H8 O2 Se2 '
_chemical_formula_sum            'C14 H8 O2 Se2'
_chemical_formula_weight         366.14
_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                 107.158(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.040(2)
_cell_length_b                   3.9690(3)
_cell_length_c                   19.179(1)
_cell_measurement_temperature    90(1)
_cell_volume                     1166.6(2)
_exptl_crystal_density_diffrn    2.084
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H8 O2 Se2 '
_cod_database_code               4021051
Synthesis and Characterization of Dibenzodioxadiselenafulvalene
Takahiro Kojima; Kohtaro Tanaka; Takayuki Ishida; Takashi Nogami; Journal of Organic Chemistry 69 (2004) 9319–9322; doi:10.1021/jo048501g

data_4021052
_publ_section_title
;
 Synthesis and Characterization of Dibenzodioxadiselenafulvalene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9319
_journal_page_last               9322
_journal_paper_doi               10.1021/jo048501g
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C14 H8 O2 Se2 '
_chemical_formula_sum            'C14 H8 O2 Se2'
_chemical_formula_weight         366.14
_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
_cell_angle_beta                 93.535(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9159(7)
_cell_length_b                   4.3310(3)
_cell_length_c                   15.3642(9)
_cell_measurement_temperature    90(1)
_cell_volume                     592.15(8)
_exptl_crystal_density_diffrn    2.053
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H8 O2 Se2 '
_cod_database_code               4021052
Synthesis and Characterization of Highly Conjugated, Chiral Bridging Ligands
Angela L. Sauers; Douglas M. Ho; Stefan Bernhard; Journal of Organic Chemistry 69 (2004) 8910–8915; doi:10.1021/jo048515m

data_4021053
_publ_section_title
;
 Synthesis and Characterization of Highly Conjugated,
 Chiral Bridging Ligands
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8910
_journal_page_last               8915
_journal_paper_doi               10.1021/jo048515m
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C52 H56 N6 . 1.5(C4 H10 O)'
_chemical_formula_moiety         'C52 H56 N6, 1.5(C4 H10 O)'
_chemical_formula_structural     '(C52 H56 N6) 1.5(C4 H10 O)'
_chemical_formula_sum            'C58 H71 N6 O1.5'
_chemical_formula_weight         876.21
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_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            4
_cell_length_a                   10.6924(2)
_cell_length_b                   33.0953(7)
_cell_length_c                   14.2824(3)
_cell_measurement_temperature    200(2)
_cell_volume                     5054.1(2)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.152
_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_original_formula_sum        'C58 H71 N6 O1.50'
_cod_database_code               4021053
Synthesis and Characterization of Highly Conjugated, Chiral Bridging Ligands
Angela L. Sauers; Douglas M. Ho; Stefan Bernhard; Journal of Organic Chemistry 69 (2004) 8910–8915; doi:10.1021/jo048515m

data_4021054
_publ_section_title
;
 Synthesis and Characterization of Highly Conjugated,
 Chiral Bridging Ligands
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8910
_journal_page_last               8915
_journal_paper_doi               10.1021/jo048515m
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C52 H56 N6'
_chemical_formula_moiety         'C52 H56 N6'
_chemical_formula_structural     'C52 H56 N6'
_chemical_formula_sum            'C52 H56 N6'
_chemical_formula_weight         765.03
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                102.452(1)
_cell_angle_beta                 96.396(1)
_cell_angle_gamma                105.312(1)
_cell_formula_units_Z            1
_cell_length_a                   7.6254(1)
_cell_length_b                   11.3678(3)
_cell_length_c                   13.1788(4)
_cell_measurement_temperature    200(2)
_cell_volume                     1058.59(4)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.200
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4021054
Tuning the Acceptors in Catalyzed Cyclizations Initiated by Allenes. Silylstannylation/Cyclization of Allene-Aldehydes for Synthesis of Polyalkylated Indolizidines Including 223A Congeners
Ramaiah Kumareswaran; Judith Gallucci; T. V. RajanBabu; Journal of Organic Chemistry 69 (2004) 9151–9158; doi:10.1021/jo048580w

data_4021055
_publ_section_title
;
 Tuning the Acceptors in Catalyzed Cyclizations Initiated by Allenes.
 Silylstannylation/Cyclization of Allene-Aldehydes
 for Synthesis of Polyalkylated Indolizidines Including 223A Congeners
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9151
_journal_page_last               9158
_journal_paper_doi               10.1021/jo048580w
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C18 H33 N O2 Si'
_chemical_formula_sum            'C18 H33 N O2 Si'
_chemical_formula_weight         323.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.425(7)
_cell_angle_beta                 78.096(7)
_cell_angle_gamma                84.355(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0890(10)
_cell_length_b                   9.417(2)
_cell_length_c                   13.253(3)
_cell_measurement_temperature    200(2)
_cell_volume                     962.6(3)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.116
_cod_database_code               4021055
Tuning the Acceptors in Catalyzed Cyclizations Initiated by Allenes. Silylstannylation/Cyclization of Allene-Aldehydes for Synthesis of Polyalkylated Indolizidines Including 223A Congeners
Ramaiah Kumareswaran; Judith Gallucci; T. V. RajanBabu; Journal of Organic Chemistry 69 (2004) 9151–9158; doi:10.1021/jo048580w

data_4021056
_publ_section_title
;
 Tuning the Acceptors in Catalyzed Cyclizations Initiated by Allenes.
 Silylstannylation/Cyclization of Allene-Aldehydes
 for Synthesis of Polyalkylated Indolizidines Including 223A Congeners
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9151
_journal_page_last               9158
_journal_paper_doi               10.1021/jo048580w
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H25 N O2'
_chemical_formula_weight         251.36
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.122(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2070(10)
_cell_length_b                   12.006(2)
_cell_length_c                   10.6250(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1429.3(3)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.168
_refine_ls_R_factor_obs          0.0309
_refine_ls_wR_factor_obs         0.0762
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4021056
Tuning the Acceptors in Catalyzed Cyclizations Initiated by Allenes. Silylstannylation/Cyclization of Allene-Aldehydes for Synthesis of Polyalkylated Indolizidines Including 223A Congeners
Ramaiah Kumareswaran; Judith Gallucci; T. V. RajanBabu; Journal of Organic Chemistry 69 (2004) 9151–9158; doi:10.1021/jo048580w

data_4021057
_publ_section_title
;
 Tuning the Acceptors in Catalyzed Cyclizations Initiated by Allenes.
 Silylstannylation/Cyclization of Allene-Aldehydes
 for Synthesis of Polyalkylated Indolizidines Including 223A Congeners
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9151
_journal_page_last               9158
_journal_paper_doi               10.1021/jo048580w
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H25 N O2'
_chemical_formula_weight         251.36
_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                 108.690(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2970(10)
_cell_length_b                   17.028(2)
_cell_length_c                   10.6720(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1428.2(3)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.169
_refine_ls_R_factor_obs          0.0454
_refine_ls_wR_factor_obs         0.1126
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021057
Complex Peptidyl Nucleoside Antibiotics: Efficient Syntheses of the Glycosyl Nucleoside Amino Acid Cores
Pushpal Bhaket; Christina S. Stauffer; Apurba Datta; Journal of Organic Chemistry 69 (2004) 8594–8601; doi:10.1021/jo048586l

data_4021058
_publ_section_title
;
 Complex Peptidyl Nucleoside Antibiotics: Efficient Syntheses
 of the Glycosyl Nucleoside Amino Acid Cores
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8594
_journal_page_last               8601
_journal_paper_doi               10.1021/jo048586l
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C18 H23 N O7'
_chemical_formula_sum            'C18 H23 N O7'
_chemical_formula_weight         365.37
_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                   5.5474(10)
_cell_length_b                   16.996(2)
_cell_length_c                   18.256(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1721.2(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.410
_cod_database_code               4021058
Cocyclotrimerization of 6-Alkynylpurines with α,ω-Diynes as a Novel Approach to Biologically Active 6-Arylpurines
Pavel Turek; Martin Kotora; Iva Tišlerová; Michal Hocek; Ivan Votruba; Ivana Císařová; Journal of Organic Chemistry 69 (2004) 9224–9233; doi:10.1021/jo0486342

data_4021059
_publ_section_title
;
 Cocyclotrimerization of 6-Alkynylpurines with \a,\w-Diynes
 as a Novel Approach to Biologically Active 6-Arylpurines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9224
_journal_page_last               9233
_journal_paper_doi               10.1021/jo0486342
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H10 N4 O'
_chemical_formula_sum            'C13 H10 N4 O'
_chemical_formula_weight         238.25
_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                 93.467(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7560(3)
_cell_length_b                   9.7250(4)
_cell_length_c                   7.2310(7)
_cell_measurement_temperature    150(2)
_cell_volume                     1035.76(11)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.528
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021059
Electrophilic-Induced Cyclization Reaction of Hexahydroindolinone Derivatives and Its Application toward the Synthesis of ±-Erysotramidine
Albert Padwa; Hyoung Ik Lee; Paitoon Rashatasakhon; Mickea Rose; Journal of Organic Chemistry 69 (2004) 8209–8218; doi:10.1021/jo048647f

data_4021060
_publ_section_title
;
 Electrophilic-Induced Cyclization Reaction of Hexahydroindolinone
 Derivatives and Its Application toward the Synthesis of
 +--Erysotramidine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8209
_journal_page_last               8218
_journal_paper_doi               10.1021/jo048647f
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H27 N O3'
_chemical_formula_weight         281.39
_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                 96.573(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1727(3)
_cell_length_b                   10.0484(3)
_cell_length_c                   12.3577(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1501.61(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.245
_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               4021060
Intermolecular Coupling of Alkenes to Heterocycles via C-H Bond Activation
Kian L. Tan; Steve Park; Jonathan A. Ellman; Robert G. Bergman; Journal of Organic Chemistry 69 (2004) 7329–7335; doi:10.1021/jo048666p

data_4021061
_publ_section_title
;
 Intermolecular Coupling of Alkenes to Heterocycles
 via C-H Bond Activation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7329
_journal_page_last               7335
_journal_paper_doi               10.1021/jo048666p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C17 H28 N4 '
_chemical_formula_sum            'C17 H28 N4'
_chemical_formula_weight         288.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.897(3)
_cell_angle_beta                 77.983(2)
_cell_angle_gamma                79.092(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0001(2)
_cell_length_b                   12.2626(5)
_cell_length_c                   12.4228(2)
_cell_measurement_temperature    143.2
_cell_volume                     854.26(5)
_exptl_crystal_density_diffrn    1.121
_cod_original_formula_sum        'C17 H28 N4 '
_cod_database_code               4021061