LMucko/crystallography-open-database huggingface dataset:
Polyfunctional Tetrahydropyrido[2,3-b]pyrazine Scaffolds from 4-Phenylsulfonyl Tetrafluoropyridine
Aurelie Baron; Graham Sandford; Rachel Slater; Dmitry S. Yufit; Judith A. K. Howard; Antonio Vong; Journal of Organic Chemistry 70 (2005) 9377–9381; doi:10.1021/jo051453v

data_4020636
_publ_section_title
;
 Polyfunctional Tetrahydropyrido[2,3-b]pyrazine Scaffolds
 from 4-Phenylsulfonyl Tetrafluoropyridine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9377
_journal_page_last               9381
_journal_paper_doi               10.1021/jo051453v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C16 H17 F2 N3 O2 S'
_chemical_formula_sum            'C16 H17 F2 N3 O2 S'
_chemical_formula_weight         353.39
_chemical_melting_point          134.0(10)
_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                 114.265(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1516(8)
_cell_length_b                   9.8626(6)
_cell_length_c                   13.2963(8)
_cell_measurement_temperature    120(2)
_cell_volume                     1572.28(17)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.493
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '133.0-135.0' was changed to
'134.0(10)' - the average value was taken and precision was
estimated.

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               4020636
Highly Enantioselective Synthesis of 2,6-Disubstituted and 2,2,6-Trisubstituted Dihydropyrones: A One-Step Synthesis of (R)-(+)-Hepialone and Its Analogues
Weiqing Yang; Deju Shang; Yanling Liu; Ying Du; Xiaoming Feng; Journal of Organic Chemistry 70 (2005) 8533–8537; doi:10.1021/jo051458s

data_4020637
_publ_section_title
;
 Highly Enantioselective Synthesis of 2,6-Disubstituted and
 2,2,6-Trisubstituted Dihydropyrones: A One-Step
 Synthesis of (R)-(+)-Hepialone and Its Analogues
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8533
_journal_page_last               8537
_journal_paper_doi               10.1021/jo051458s
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H11 Br O2'
_chemical_formula_weight         267.12
_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                 92.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.589(2)
_cell_length_b                   9.069(4)
_cell_length_c                   11.255(4)
_cell_measurement_temperature    293(2)
_cell_volume                     569.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.557
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020637
Highly Regioselective Synthesis of 1-Aryl-3 (or 5)-alkyl/aryl-5 (or 3)-(N-cycloamino)pyrazoles
Peruncheralathan, S.; Yadav, A. K.; Ila, H.; Junjappa, H.; Journal of Organic Chemistry 70 (2005) 9644–9647; doi:10.1021/jo051478u

data_4020638
_publ_section_title
;
 Highly Regioselective Synthesis of
 1-Aryl-3 (or 5)-alkyl/aryl-5 (or 3)-(N-cycloamino)pyrazoles
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   23
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9644
_journal_page_last               9647
_journal_paper_doi               10.1021/jo051478u
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C21 H23 N3 O'
_chemical_formula_weight         333.42
_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                 98.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6015(7)
_cell_length_b                   19.6864(17)
_cell_length_c                   10.4409(9)
_cell_measurement_temperature    100(2)
_cell_volume                     1746.5(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.268
_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               4020638
Highly Regioselective Synthesis of 1-Aryl-3 (or 5)-alkyl/aryl-5 (or 3)-(N-cycloamino)pyrazoles
Peruncheralathan, S.; Yadav, A. K.; Ila, H.; Junjappa, H.; Journal of Organic Chemistry 70 (2005) 9644–9647; doi:10.1021/jo051478u

data_4020639
_publ_section_title
;
 Highly Regioselective Synthesis of
 1-Aryl-3 (or 5)-alkyl/aryl-5 (or 3)-(N-cycloamino)pyrazoles
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   23
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9644
_journal_page_last               9647
_journal_paper_doi               10.1021/jo051478u
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C21 H23 N3 O'
_chemical_formula_weight         333.42
_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                   6.0884(6)
_cell_length_b                   10.5868(10)
_cell_length_c                   26.996(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1740.1(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.273
_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               4020639
Halichondrin B: Synthesis of the C1-C22 Subunit
William T. Lambert; Gregory H. Hanson; Farid Benayoud; Steven D. Burke; Journal of Organic Chemistry 70 (2005) 9382–9398; doi:10.1021/jo051479m

data_4020640
_publ_section_title
;
 Halichondrin B: Synthesis of the C1-C22 Subunit
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9382
_journal_page_last               9398
_journal_paper_doi               10.1021/jo051479m
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C49 H62 O10 Si2'
_chemical_formula_weight         867.17
_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                   8.4077(12)
_cell_length_b                   22.863(3)
_cell_length_c                   24.921(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4790.4(12)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.202
_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               4020640
Halichondrin B: Synthesis of the C1-C22 Subunit
William T. Lambert; Gregory H. Hanson; Farid Benayoud; Steven D. Burke; Journal of Organic Chemistry 70 (2005) 9382–9398; doi:10.1021/jo051479m

data_4020641
_publ_section_title
;
 Halichondrin B: Synthesis of the C1-C22 Subunit
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9382
_journal_page_last               9398
_journal_paper_doi               10.1021/jo051479m
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C26 H44 O9 S Si'
_chemical_formula_sum            'C26 H44 O9 S Si'
_chemical_formula_weight         560.76
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.2553(17)
_cell_length_b                   11.3176(8)
_cell_length_c                   11.8892(8)
_cell_measurement_temperature    100(2)
_cell_volume                     3271.9(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.138
_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'
_cod_database_code               4020641
Selective Ring-Opening of Nonactivated Amino Aziridines by Thiols and Unusual Nucleophilic Substitution of a Dibenzylamino Group
José M. Concellón; Pablo L. Bernad; José Ramón Suárez; Santiago García-Granda; M. Rosario Díaz; Journal of Organic Chemistry 70 (2005) 9411–9416; doi:10.1021/jo0515069

data_4020642
_publ_section_title
;
 Selective Ring-Opening of Nonactivated Amino Aziridines
 by Thiols and Unusual Nucleophilic Substitution
 of a Dibenzylamino Group
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9411
_journal_page_last               9416
_journal_paper_doi               10.1021/jo0515069
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C28 H33 N3'
_chemical_formula_sum            'C28 H33 N3'
_chemical_formula_weight         411.57
_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_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                   10.1911(17)
_cell_length_b                   11.815(2)
_cell_length_c                   19.571(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2356.6(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.16
_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               4020642
Practical Asymmetric Synthesis of α-Branched 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic Reagents to N-tert-Butanesulfinyl Imines
Wanlong Jiang; Chen Chen; Dragan Marinkovic; Joe A. Tran; Caroline W. Chen; L. Melissa Arellano; Nicole S. White; Fabio C. Tucci; Journal of Organic Chemistry 70 (2005) 8924–8931; doi:10.1021/jo051514p

data_4020643
_publ_section_title
;
 Practical Asymmetric Synthesis of \a-Branched
 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic
 Reagents to N-tert-Butanesulfinyl Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8924
_journal_page_last               8931
_journal_paper_doi               10.1021/jo051514p
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C21 H34 F N3 O3 S), H2 O'
_chemical_formula_sum            'C21 H35 F N3 O3.5 S'
_chemical_formula_weight         436.58
_space_group_IT_number           1
_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                104.9600(10)
_cell_angle_beta                 90.2230(10)
_cell_angle_gamma                98.0370(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4664(3)
_cell_length_b                   12.2820(7)
_cell_length_c                   15.5671(8)
_cell_measurement_temperature    133(2)
_cell_volume                     1181.67(11)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.227
_cod_original_formula_sum        'C21 H35 F N3 O3.50 S'
_cod_database_code               4020643
Practical Asymmetric Synthesis of α-Branched 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic Reagents to N-tert-Butanesulfinyl Imines
Wanlong Jiang; Chen Chen; Dragan Marinkovic; Joe A. Tran; Caroline W. Chen; L. Melissa Arellano; Nicole S. White; Fabio C. Tucci; Journal of Organic Chemistry 70 (2005) 8924–8931; doi:10.1021/jo051514p

data_4020644
_publ_section_title
;
 Practical Asymmetric Synthesis of \a-Branched
 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic
 Reagents to N-tert-Butanesulfinyl Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8924
_journal_page_last               8931
_journal_paper_doi               10.1021/jo051514p
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H40 F N3 O3 S'
_chemical_formula_sum            'C24 H40 F N3 O3 S'
_chemical_formula_weight         469.65
_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_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            8
_cell_length_a                   9.548(5)
_cell_length_b                   11.666(6)
_cell_length_c                   47.61(2)
_cell_measurement_temperature    123(2)
_cell_volume                     5303(4)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.176
_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               4020644
Practical Asymmetric Synthesis of α-Branched 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic Reagents to N-tert-Butanesulfinyl Imines
Wanlong Jiang; Chen Chen; Dragan Marinkovic; Joe A. Tran; Caroline W. Chen; L. Melissa Arellano; Nicole S. White; Fabio C. Tucci; Journal of Organic Chemistry 70 (2005) 8924–8931; doi:10.1021/jo051514p

data_4020645
_publ_section_title
;
 Practical Asymmetric Synthesis of \a-Branched
 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic
 Reagents to N-tert-Butanesulfinyl Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8924
_journal_page_last               8931
_journal_paper_doi               10.1021/jo051514p
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H38 F N3 O3 S'
_chemical_formula_sum            'C23 H38 F N3 O3 S'
_chemical_formula_weight         455.62
_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_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                   10.2600(8)
_cell_length_b                   11.8826(9)
_cell_length_c                   20.4519(16)
_cell_measurement_temperature    115(2)
_cell_volume                     2493.4(3)
_diffrn_ambient_temperature      115(2)
_exptl_crystal_density_diffrn    1.214
_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_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               4020645
Practical Asymmetric Synthesis of α-Branched 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic Reagents to N-tert-Butanesulfinyl Imines
Wanlong Jiang; Chen Chen; Dragan Marinkovic; Joe A. Tran; Caroline W. Chen; L. Melissa Arellano; Nicole S. White; Fabio C. Tucci; Journal of Organic Chemistry 70 (2005) 8924–8931; doi:10.1021/jo051514p

data_4020646
_publ_section_title
;
 Practical Asymmetric Synthesis of \a-Branched
 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic
 Reagents to N-tert-Butanesulfinyl Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8924
_journal_page_last               8931
_journal_paper_doi               10.1021/jo051514p
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H38 F3 N3 O3 S'
_chemical_formula_sum            'C24 H38 F3 N3 O3 S'
_chemical_formula_weight         505.63
_space_group_IT_number           1
_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                76.418(2)
_cell_angle_beta                 75.299(2)
_cell_angle_gamma                85.731(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7343(8)
_cell_length_b                   11.8630(10)
_cell_length_c                   12.4542(11)
_cell_measurement_temperature    115(2)
_cell_volume                     1352.0(2)
_diffrn_ambient_temperature      115(2)
_exptl_crystal_density_diffrn    1.242
_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               4020646
Practical Asymmetric Synthesis of α-Branched 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic Reagents to N-tert-Butanesulfinyl Imines
Wanlong Jiang; Chen Chen; Dragan Marinkovic; Joe A. Tran; Caroline W. Chen; L. Melissa Arellano; Nicole S. White; Fabio C. Tucci; Journal of Organic Chemistry 70 (2005) 8924–8931; doi:10.1021/jo051514p

data_4020647
_publ_section_title
;
 Practical Asymmetric Synthesis of \a-Branched
 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic
 Reagents to N-tert-Butanesulfinyl Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8924
_journal_page_last               8931
_journal_paper_doi               10.1021/jo051514p
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H41 N3 O3 S'
_chemical_formula_sum            'C24 H41 N3 O3 S'
_chemical_formula_weight         451.66
_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_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                   10.230(2)
_cell_length_b                   12.844(2)
_cell_length_c                   20.360(3)
_cell_measurement_temperature    115(2)
_cell_volume                     2675.3(8)
_diffrn_ambient_temperature      115(2)
_exptl_crystal_density_diffrn    1.121
_cod_database_code               4020647
Practical Asymmetric Synthesis of α-Branched 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic Reagents to N-tert-Butanesulfinyl Imines
Wanlong Jiang; Chen Chen; Dragan Marinkovic; Joe A. Tran; Caroline W. Chen; L. Melissa Arellano; Nicole S. White; Fabio C. Tucci; Journal of Organic Chemistry 70 (2005) 8924–8931; doi:10.1021/jo051514p

data_4020648
_publ_section_title
;
 Practical Asymmetric Synthesis of \a-Branched
 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic
 Reagents to N-tert-Butanesulfinyl Imines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8924
_journal_page_last               8931
_journal_paper_doi               10.1021/jo051514p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C20 H30 F N3 O3 S'
_chemical_formula_sum            'C20 H30 F N3 O3 S'
_chemical_formula_weight         411.53
_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_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                   7.2802(7)
_cell_length_b                   9.3347(8)
_cell_length_c                   31.939(3)
_cell_measurement_temperature    116(2)
_cell_volume                     2170.5(3)
_diffrn_ambient_temperature      116(2)
_exptl_crystal_density_diffrn    1.259
_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_sg_symbol_Hall     'P 2ac 2ab  '
_cod_database_code               4020648