LMucko/crystallography-open-database huggingface dataset:
Synthesis of Functionalized 1-Azaspirocyclic Cyclopentanones Using Bronsted Acid or N-Bromosuccinimide Promoted Ring Expansions
Gregory R. Dake; Michaël D. B. Fenster; Mélissa Fleury; Brian O. Patrick; Journal of Organic Chemistry 69 (2004) 5668–5675; doi:10.1021/jo0493572

data_4021215
_publ_section_title
;
 Synthesis of Functionalized 1-Azaspirocyclic Cyclopentanones
 Using Bronsted Acid or N-Bromosuccinimide
 Promoted Ring Expansions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5668
_journal_page_last               5675
_journal_paper_doi               10.1021/jo0493572
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C19 H24 Br N O3 S '
_chemical_formula_sum            'C19 H24 Br N O3 S'
_chemical_formula_weight         426.37
_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                 94.995(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7471(5)
_cell_length_b                   10.4488(7)
_cell_length_c                   23.685(2)
_cell_measurement_temperature    173.2
_cell_volume                     1909.9(2)
_diffrn_ambient_temperature      173.2
_exptl_crystal_density_diffrn    1.483
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H24 Br N O3 S '
_cod_database_code               4021215
Macrocyclic Bisbinaphthyl Fluorophores and Their Acyclic Analogues: Signal Amplification and Chiral Recognition
Zi-Bo Li; Jing Lin; Hui-Chang Zhang; Michal Sabat; Marilise Hyacinth; Lin Pu; Journal of Organic Chemistry 69 (2004) 6284–6293; doi:10.1021/jo049366a

data_4021216
_publ_section_title
;
 Macrocyclic Bisbinaphthyl Fluorophores and Their Acyclic Analogues:
 Signal Amplification and Chiral Recognition
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6284
_journal_page_last               6293
_journal_paper_doi               10.1021/jo049366a
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C162 H156 N8 O14'
_chemical_formula_weight         2438.95
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                107.6200(10)
_cell_angle_beta                 97.1700(10)
_cell_angle_gamma                114.3300(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1790(4)
_cell_length_b                   16.5360(5)
_cell_length_c                   19.6720(6)
_cell_measurement_temperature    153(2)
_cell_volume                     3836.7(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.056
_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               4021216
Chiral Phosphinooxazolidine Ligands for Palladium- and Platinum-Catalyzed Asymmetric Diels-Alder Reactions
Hiroto Nakano; Kouichi Takahashi; Yuko Okuyama; Chieko Senoo; Natsumi Tsugawa; Yuichiro Suzuki; Reiko Fujita; Kazuo Sasaki; Chizuko Kabuto; Journal of Organic Chemistry 69 (2004) 7092–7100; doi:10.1021/jo049375j

data_4021217
_publ_section_title
;
 Chiral Phosphinooxazolidine Ligands for Palladium- and
 Platinum-Catalyzed Asymmetric Diels-Alder Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7092
_journal_page_last               7100
_journal_paper_doi               10.1021/jo049375j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C73.5 H66.5 Cl8.5 N2 O2.5 P2 Pd2'
_chemical_formula_weight         1593.94
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.641(3)
_cell_length_b                   18.805(5)
_cell_length_c                   34.692(9)
_cell_measurement_temperature    150.2
_cell_volume                     6942(3)
_exptl_crystal_density_diffrn    1.525
_cod_original_formula_sum        'C73.50 H66.50 Cl8.50 N2 O2.50 P2 Pd2 '
_cod_database_code               4021217
Chiral Phosphinooxazolidine Ligands for Palladium- and Platinum-Catalyzed Asymmetric Diels-Alder Reactions
Hiroto Nakano; Kouichi Takahashi; Yuko Okuyama; Chieko Senoo; Natsumi Tsugawa; Yuichiro Suzuki; Reiko Fujita; Kazuo Sasaki; Chizuko Kabuto; Journal of Organic Chemistry 69 (2004) 7092–7100; doi:10.1021/jo049375j

data_4021218
_publ_section_title
;
 Chiral Phosphinooxazolidine Ligands for Palladium- and
 Platinum-Catalyzed Asymmetric Diels-Alder Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7092
_journal_page_last               7100
_journal_paper_doi               10.1021/jo049375j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C74 H66 Cl10 N2 O2 P2 Pd2 '
_chemical_formula_sum            'C74 H66 Cl10 N2 O2 P2 Pd2'
_chemical_formula_weight         1644.63
_space_group_IT_number           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                100.916(3)
_cell_angle_beta                 96.331(3)
_cell_angle_gamma                104.576(3)
_cell_formula_units_Z            1
_cell_length_a                   10.841(3)
_cell_length_b                   12.860(3)
_cell_length_c                   13.625(3)
_cell_measurement_temperature    173.2
_cell_volume                     1780.0(8)
_exptl_crystal_density_diffrn    1.534
_cod_original_formula_sum        'C74 H66 Cl10 N2 O2 P2 Pd2 '
_cod_database_code               4021218
Chiral Phosphinooxazolidine Ligands for Palladium- and Platinum-Catalyzed Asymmetric Diels-Alder Reactions
Hiroto Nakano; Kouichi Takahashi; Yuko Okuyama; Chieko Senoo; Natsumi Tsugawa; Yuichiro Suzuki; Reiko Fujita; Kazuo Sasaki; Chizuko Kabuto; Journal of Organic Chemistry 69 (2004) 7092–7100; doi:10.1021/jo049375j

data_4021219
_publ_section_title
;
 Chiral Phosphinooxazolidine Ligands for Palladium- and
 Platinum-Catalyzed Asymmetric Diels-Alder Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7092
_journal_page_last               7100
_journal_paper_doi               10.1021/jo049375j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C37 H33 Cl5 N O P Pt'
_chemical_formula_weight         911.00
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.253(2)
_cell_length_b                   14.021(2)
_cell_length_c                   22.776(3)
_cell_measurement_temperature    173.2
_cell_volume                     3593.8(9)
_exptl_crystal_density_diffrn    1.684
_cod_original_formula_sum        'C37 H33 Cl5 N O P Pt '
_cod_database_code               4021219
Chiral Phosphinooxazolidine Ligands for Palladium- and Platinum-Catalyzed Asymmetric Diels-Alder Reactions
Hiroto Nakano; Kouichi Takahashi; Yuko Okuyama; Chieko Senoo; Natsumi Tsugawa; Yuichiro Suzuki; Reiko Fujita; Kazuo Sasaki; Chizuko Kabuto; Journal of Organic Chemistry 69 (2004) 7092–7100; doi:10.1021/jo049375j

data_4021220
_publ_section_title
;
 Chiral Phosphinooxazolidine Ligands for Palladium- and
 Platinum-Catalyzed Asymmetric Diels-Alder Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7092
_journal_page_last               7100
_journal_paper_doi               10.1021/jo049375j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C40 H40 Cl2 N O4 P Pd '
_chemical_formula_sum            'C40 H40 Cl2 N O4 P Pd'
_chemical_formula_weight         807.04
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.1600(10)
_cell_length_b                   14.1000(4)
_cell_length_c                   17.3200(5)
_cell_measurement_temperature    173.1
_cell_volume                     7365.4(4)
_exptl_crystal_density_diffrn    1.455
_cod_original_formula_sum        'C40 H40 Cl2 N O4 P Pd '
_cod_database_code               4021220
Chiral Phosphinooxazolidine Ligands for Palladium- and Platinum-Catalyzed Asymmetric Diels-Alder Reactions
Hiroto Nakano; Kouichi Takahashi; Yuko Okuyama; Chieko Senoo; Natsumi Tsugawa; Yuichiro Suzuki; Reiko Fujita; Kazuo Sasaki; Chizuko Kabuto; Journal of Organic Chemistry 69 (2004) 7092–7100; doi:10.1021/jo049375j

data_4021221
_publ_section_title
;
 Chiral Phosphinooxazolidine Ligands for Palladium- and
 Platinum-Catalyzed Asymmetric Diels-Alder Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7092
_journal_page_last               7100
_journal_paper_doi               10.1021/jo049375j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C36 H32 Cl2 N O2 P Pd '
_chemical_formula_sum            'C36 H32 Cl2 N O2 P Pd'
_chemical_formula_weight         718.93
_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
_cell_angle_beta                 93.6970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.259(3)
_cell_length_b                   10.597(2)
_cell_length_c                   12.465(3)
_cell_measurement_temperature    173.1
_cell_volume                     1615.9(6)
_exptl_crystal_density_diffrn    1.477
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C36 H32 Cl2 N O2 P Pd '
_cod_database_code               4021221
Chiral Phosphinooxazolidine Ligands for Palladium- and Platinum-Catalyzed Asymmetric Diels-Alder Reactions
Hiroto Nakano; Kouichi Takahashi; Yuko Okuyama; Chieko Senoo; Natsumi Tsugawa; Yuichiro Suzuki; Reiko Fujita; Kazuo Sasaki; Chizuko Kabuto; Journal of Organic Chemistry 69 (2004) 7092–7100; doi:10.1021/jo049375j

data_4021222
_publ_section_title
;
 Chiral Phosphinooxazolidine Ligands for Palladium- and
 Platinum-Catalyzed Asymmetric Diels-Alder Reactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7092
_journal_page_last               7100
_journal_paper_doi               10.1021/jo049375j
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C39 H35 Cl5 N O P Pd'
_chemical_formula_weight         848.35
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.785(3)
_cell_length_b                   14.625(4)
_cell_length_c                   19.215(5)
_cell_measurement_temperature    173.2
_cell_volume                     3593(1)
_exptl_crystal_density_diffrn    1.568
_cod_original_formula_sum        'C39 H35 Cl5 N O P Pd '
_cod_database_code               4021222
Development of Highly Stereoselective Asymmetric 6π-Azaelectrocyclization of Conformationally Flexible Linear 1-Azatrienes. From Determination of Multifunctional Chiral Amines, 7-Alkyl cis-1-Amino-2-indanols, to Application as a New Synthetic Strategy: Formal Synthesis of 20-Epiuleine
Katsunori Tanaka; Toyoharu Kobayashi; Hajime Mori; Shigeo Katsumura; Journal of Organic Chemistry 69 (2004) 5906–5925; doi:10.1021/jo049381f

data_4021223
_publ_section_title
;
 Development of Highly Stereoselective Asymmetric
 6\p-Azaelectrocyclization of Conformationally Flexible
 Linear 1-Azatrienes. From Determination of Multifunctional
 Chiral Amines, 7-Alkyl cis-1-Amino-2-indanols,
 to Application as a New Synthetic Strategy:
 Formal Synthesis of 20-Epiuleine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5906
_journal_page_last               5925
_journal_paper_doi               10.1021/jo049381f
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C24 H29 N O3'
_chemical_formula_weight         379.500
_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                   12.120(3)
_cell_length_b                   18.035(4)
_cell_length_c                   9.630(2)
_cell_measurement_temperature    298
_cell_volume                     2105.0(9)
_exptl_crystal_density_diffrn    1.197
_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 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
28 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C24 H29 N O3 '
_cod_database_code               4021223
Palladium-Catalyzed Transformation of Cyclobutanone O-Benzoyloximes to Nitriles via C-C Bond Cleavage
Takahiro Nishimura; Yoshiki Nishiguchi; Yasunari Maeda; Sakae Uemura; Journal of Organic Chemistry 69 (2004) 5342–5347; doi:10.1021/jo049385k

data_4021224
_publ_section_title
;
 Palladium-Catalyzed Transformation of Cyclobutanone O-Benzoyloximes
 to Nitriles via C-C Bond Cleavage
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5342
_journal_page_last               5347
_journal_paper_doi               10.1021/jo049385k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H30 N O P '
_chemical_formula_sum            'C30 H30 N O P'
_chemical_formula_weight         451.55
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2ya'
_symmetry_space_group_name_H-M   'P 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 45.477(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4839(1)
_cell_length_b                   13.9771(8)
_cell_length_c                   11.4027(2)
_cell_measurement_temperature    296.1
_cell_volume                     1304.93(8)
_exptl_crystal_density_diffrn    1.149
_cod_original_sg_symbol_H-M      'P a'
_cod_original_formula_sum        'C30 H30 N O P '
_cod_database_code               4021224
Regioselective Aminolysis and Hydrolysis of Chiral 1,4-Ferrocenyl Diacetate
Shin-ichi Fukuzawa; Daisuke Wachi; Takashi Suzuki; Satoshi Itoh; Journal of Organic Chemistry 69 (2004) 4991–4996; doi:10.1021/jo049386c

data_4021225
_publ_section_title
;
 Regioselective Aminolysis and Hydrolysis of Chiral
 1,4-Ferrocenyl Diacetate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4991
_journal_page_last               4996
_journal_paper_doi               10.1021/jo049386c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C28 H26 Fe O4 '
_chemical_formula_sum            'C28 H26 Fe O4'
_chemical_formula_weight         482.36
_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                 108.501(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.685(3)
_cell_length_b                   20.895(5)
_cell_length_c                   11.748(3)
_cell_measurement_temperature    123.1
_cell_volume                     2254.6(10)
_exptl_crystal_density_diffrn    1.421
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H26 Fe O4 '
_cod_database_code               4021225
Regioselective Aminolysis and Hydrolysis of Chiral 1,4-Ferrocenyl Diacetate
Shin-ichi Fukuzawa; Daisuke Wachi; Takashi Suzuki; Satoshi Itoh; Journal of Organic Chemistry 69 (2004) 4991–4996; doi:10.1021/jo049386c

data_4021226
_publ_section_title
;
 Regioselective Aminolysis and Hydrolysis of Chiral
 1,4-Ferrocenyl Diacetate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4991
_journal_page_last               4996
_journal_paper_doi               10.1021/jo049386c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C156 H152 Fe6 O12 '
_chemical_formula_sum            'C156 H152 Fe6 O12'
_chemical_formula_weight         2553.99
_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                107.850(5)
_cell_angle_beta                 92.253(5)
_cell_angle_gamma                119.304(5)
_cell_formula_units_Z            1
_cell_length_a                   14.790(2)
_cell_length_b                   15.017(2)
_cell_length_c                   17.581(2)
_cell_measurement_temperature    108.1
_cell_volume                     3155.8(7)
_exptl_crystal_density_diffrn    1.344
_cod_original_formula_sum        'C156 H152 Fe6 O12 '
_cod_database_code               4021226
Regioselective Aminolysis and Hydrolysis of Chiral 1,4-Ferrocenyl Diacetate
Shin-ichi Fukuzawa; Daisuke Wachi; Takashi Suzuki; Satoshi Itoh; Journal of Organic Chemistry 69 (2004) 4991–4996; doi:10.1021/jo049386c

data_4021227
_publ_section_title
;
 Regioselective Aminolysis and Hydrolysis of Chiral
 1,4-Ferrocenyl Diacetate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4991
_journal_page_last               4996
_journal_paper_doi               10.1021/jo049386c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C28 H26 Fe O4 '
_chemical_formula_sum            'C28 H26 Fe O4'
_chemical_formula_weight         482.36
_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
_cell_angle_beta                 105.35(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.453(4)
_cell_length_b                   7.475(3)
_cell_length_c                   14.766(2)
_cell_measurement_temperature    293.1
_cell_volume                     1219.0(7)
_exptl_crystal_density_diffrn    1.314
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C28 H26 Fe O4 '
_cod_database_code               4021227
Regioselective Aminolysis and Hydrolysis of Chiral 1,4-Ferrocenyl Diacetate
Shin-ichi Fukuzawa; Daisuke Wachi; Takashi Suzuki; Satoshi Itoh; Journal of Organic Chemistry 69 (2004) 4991–4996; doi:10.1021/jo049386c

data_4021228
_publ_section_title
;
 Regioselective Aminolysis and Hydrolysis of Chiral
 1,4-Ferrocenyl Diacetate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4991
_journal_page_last               4996
_journal_paper_doi               10.1021/jo049386c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C26 H25 Fe N O2 '
_chemical_formula_sum            'C26 H25 Fe N O2'
_chemical_formula_weight         439.34
_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
_cell_angle_beta                 70.701(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.342(1)
_cell_length_b                   8.556(1)
_cell_length_c                   11.415(1)
_cell_measurement_temperature    108.1
_cell_volume                     1045.6(2)
_exptl_crystal_density_diffrn    1.395
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C26 H25 Fe N O2 '
_cod_database_code               4021228
Effect of Remote Trigonal Carbons on the Kinetics of Bergman Cyclization: Synthesis and Chemical Reactivity of Pyridazinedione-Based Enediynes
Amit Basak; Subhendu Sekhar Bag; Pooja Anjali Majumder; Amit Kumar Das; Valerio Bertolasi; Journal of Organic Chemistry 69 (2004) 6927–6930; doi:10.1021/jo049396d

data_4021230
_publ_section_title
;
 Effect of Remote Trigonal Carbons on the Kinetics of
 Bergman Cyclization: Synthesis and Chemical Reactivity
 of Pyridazinedione-Based Enediynes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6927
_journal_page_last               6930
_journal_paper_doi               10.1021/jo049396d
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H10 N2 O2'
_chemical_formula_weight         262.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4920(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1918(3)
_cell_length_b                   11.1780(5)
_cell_length_c                   13.5924(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1236.65(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.409
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4021230