LMucko/crystallography-open-database huggingface dataset:
Efficient Synthesis of Aryl Vinyl Ethers Exploiting 2,4,6-Trivinylcyclotriboroxane as a Vinylboronic Acid Equivalent
Neola F. McKinley; Donal F. O'Shea; Journal of Organic Chemistry 69 (2004) 5087–5092; doi:10.1021/jo049314l

data_4021200
_publ_section_title
;
 Efficient Synthesis of Aryl Vinyl Ethers Exploiting
 2,4,6-Trivinylcyclotriboroxane as a Vinylboronic Acid Equivalent
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5087
_journal_page_last               5092
_journal_paper_doi               10.1021/jo049314l
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C11 H14 B3 N O3'
_chemical_formula_weight         240.66
_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                 90.423(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2029(8)
_cell_length_b                   19.488(2)
_cell_length_c                   8.3016(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1327.0(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.205
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021200
Unexpected Formation of Tetrasubstituted 2,3-Dihydrofurans from the Reactions of β-Keto Polyfluoroalkanesulfones with Aldehydes
Chunhui Xing; Shizheng Zhu; Journal of Organic Chemistry 69 (2004) 6486–6488; doi:10.1021/jo049317y

data_4021201
_publ_section_title
;
 Unexpected Formation of Tetrasubstituted 2,3-Dihydrofurans
 from the Reactions of \b-Keto Polyfluoroalkanesulfones with Aldehydes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6486
_journal_page_last               6488
_journal_paper_doi               10.1021/jo049317y
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C27 H15 Cl F8 O4 S'
_chemical_formula_weight         622.90
_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                 104.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.689(3)
_cell_length_b                   11.775(2)
_cell_length_c                   19.050(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2761.3(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.498
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021201
Novel Tandem Hydration/Cyclodehydration of α-Thiocyanatoketones to 2-Oxo-3-thiazolines. Application to Thiazolo[5,4-c]quinoline-2,4(3aH,5H)-dione Synthesis
Antonín Klásek; Vladimír Mrkvička; Andrej Pevec; Janez Košmrlj; Journal of Organic Chemistry 69 (2004) 5646–5651; doi:10.1021/jo0493370

data_4021202
_publ_section_title
;
 Novel Tandem Hydration/Cyclodehydration of \a-Thiocyanatoketones
 to 2-Oxo-3-thiazolines. Application to
 Thiazolo[5,4-c]quinoline-2,4(3aH,5H)-dione Synthesis
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5646
_journal_page_last               5651
_journal_paper_doi               10.1021/jo0493370
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H18 N2 O2 S'
_chemical_formula_weight         350.42
_chemical_melting_point          434.6(5)
_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                102.0342(9)
_cell_angle_beta                 109.5971(11)
_cell_angle_gamma                97.3298(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8288(2)
_cell_length_b                   9.2367(2)
_cell_length_c                   11.4322(3)
_cell_measurement_temperature    150(2)
_cell_volume                     839.01(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.387
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '161 - 162 \%C' was changed to
'434.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
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_database_code               4021202
Novel Tandem Hydration/Cyclodehydration of α-Thiocyanatoketones to 2-Oxo-3-thiazolines. Application to Thiazolo[5,4-c]quinoline-2,4(3aH,5H)-dione Synthesis
Antonín Klásek; Vladimír Mrkvička; Andrej Pevec; Janez Košmrlj; Journal of Organic Chemistry 69 (2004) 5646–5651; doi:10.1021/jo0493370

data_4021203
_publ_section_title
;
 Novel Tandem Hydration/Cyclodehydration of \a-Thiocyanatoketones
 to 2-Oxo-3-thiazolines. Application to
 Thiazolo[5,4-c]quinoline-2,4(3aH,5H)-dione Synthesis
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5646
_journal_page_last               5651
_journal_paper_doi               10.1021/jo0493370
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H10 D6 N2 O3 S2'
_chemical_formula_weight         378.50
_chemical_melting_point          602(2)
_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                78.0515(8)
_cell_angle_beta                 74.4187(8)
_cell_angle_gamma                63.0264(10)
_cell_formula_units_Z            4
_cell_length_a                   10.4315(2)
_cell_length_b                   10.9832(2)
_cell_length_c                   17.7826(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1740.38(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.444
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '327 - 331 \%C' was changed to
'602(2)' - it was converted from degrees Celsius(C) to Kelvins(K),
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_database_code               4021203
Synthesis and Electrogenerated Chemiluminescence of Donor-Substituted Phenylethynylcoumarins
Arumugasamy Elangovan; Jui-Hsien Lin; Shu-Wen Yang; Hsien-Yi Hsu; Tong-Ing Ho; Journal of Organic Chemistry 69 (2004) 8086–8092; doi:10.1021/jo0493424

data_4021204
_publ_section_title
;
 Synthesis and Electrogenerated Chemiluminescence
 of Donor-Substituted Phenylethynylcoumarins
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8086
_journal_page_last               8092
_journal_paper_doi               10.1021/jo0493424
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H16 O3'
_chemical_formula_weight         304.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.704(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.0680(4)
_cell_length_b                   5.9080(2)
_cell_length_c                   17.5600(7)
_cell_measurement_temperature    295(2)
_cell_volume                     3184.6(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.269
_refine_ls_R_factor_obs          0.0582
_refine_ls_wR_factor_obs         0.1354
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021204
Conformational Studies by Dynamic NMR. 100. Enantiomerization Process of Stereolabile Atropisomers in Pyridine-Substituted Adamantane Derivatives
Daniele Casarini; Carmine Coluccini; Lodovico Lunazzi; Andrea Mazzanti; Romina Rompietti; Journal of Organic Chemistry 69 (2004) 5746–5748; doi:10.1021/jo0493471

data_4021205
_publ_section_title
;
 Conformational Studies by Dynamic NMR. 100.
 Enantiomerization Process of Stereolabile Atropisomers
 in Pyridine-Substituted Adamantane Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5746
_journal_page_last               5748
_journal_paper_doi               10.1021/jo0493471
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C15 H19 N O'
_chemical_formula_sum            'C15 H19 N O'
_chemical_formula_weight         229.31
_chemical_name_common            '2-(3-pyridinyl) 2-adamantanol '
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.5986(7)
_cell_length_b                   6.5986(7)
_cell_length_c                   53.743(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2340.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.302
_cod_database_code               4021205
Investigations of α-Siloxy-Epoxide Ring Expansions Forming 1-Azaspirocyclic Ketones
Gregory R. Dake; Michaël D. B. Fenster; Mélissa Fleury; Brian O. Patrick; Journal of Organic Chemistry 69 (2004) 5676–5683; doi:10.1021/jo049356+

data_4021206
_publ_section_title
;
 Investigations of \a-Siloxy-Epoxide Ring Expansions
 Forming 1-Azaspirocyclic Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5676
_journal_page_last               5683
_journal_paper_doi               10.1021/jo049356+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C23 H37 N O5 S Si '
_chemical_formula_sum            'C23 H37 N O5 S Si'
_chemical_formula_weight         467.69
_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                 102.031(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6837(4)
_cell_length_b                   6.2994(3)
_cell_length_c                   18.8641(8)
_cell_measurement_temperature    198.2
_cell_volume                     1241.69(8)
_diffrn_ambient_temperature      198.2
_exptl_crystal_density_diffrn    1.251
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C23 H37 N O5 S Si '
_cod_database_code               4021206
Investigations of α-Siloxy-Epoxide Ring Expansions Forming 1-Azaspirocyclic Ketones
Gregory R. Dake; Michaël D. B. Fenster; Mélissa Fleury; Brian O. Patrick; Journal of Organic Chemistry 69 (2004) 5676–5683; doi:10.1021/jo049356+

data_4021207
_publ_section_title
;
 Investigations of \a-Siloxy-Epoxide Ring Expansions
 Forming 1-Azaspirocyclic Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5676
_journal_page_last               5683
_journal_paper_doi               10.1021/jo049356+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C24 H26 N2 O7 S'
_chemical_formula_weight         486.54
_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                 95.352(1)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   21.9379(8)
_cell_length_b                   13.6295(4)
_cell_length_c                   23.4087(8)
_cell_measurement_temperature    173.2
_cell_volume                     6968.8(4)
_diffrn_ambient_temperature      173.2
_exptl_crystal_density_diffrn    1.391
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H26 N2 O7 S '
_cod_database_code               4021207
Investigations of α-Siloxy-Epoxide Ring Expansions Forming 1-Azaspirocyclic Ketones
Gregory R. Dake; Michaël D. B. Fenster; Mélissa Fleury; Brian O. Patrick; Journal of Organic Chemistry 69 (2004) 5676–5683; doi:10.1021/jo049356+

data_4021208
_publ_section_title
;
 Investigations of \a-Siloxy-Epoxide Ring Expansions
 Forming 1-Azaspirocyclic Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5676
_journal_page_last               5683
_journal_paper_doi               10.1021/jo049356+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C23 H24 N2 O7 S '
_chemical_formula_sum            'C23 H24 N2 O7 S'
_chemical_formula_weight         472.51
_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                 96.428(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6587(6)
_cell_length_b                   13.4467(8)
_cell_length_c                   21.746(2)
_cell_measurement_temperature    173.2
_cell_volume                     2225.5(3)
_diffrn_ambient_temperature      173.2
_exptl_crystal_density_diffrn    1.410
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C23 H24 N2 O7 S '
_cod_database_code               4021208
Investigations of α-Siloxy-Epoxide Ring Expansions Forming 1-Azaspirocyclic Ketones
Gregory R. Dake; Michaël D. B. Fenster; Mélissa Fleury; Brian O. Patrick; Journal of Organic Chemistry 69 (2004) 5676–5683; doi:10.1021/jo049356+

data_4021209
_publ_section_title
;
 Investigations of \a-Siloxy-Epoxide Ring Expansions
 Forming 1-Azaspirocyclic Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5676
_journal_page_last               5683
_journal_paper_doi               10.1021/jo049356+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H21 N O4 S'
_chemical_formula_weight         323.40
_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                74.275(7)
_cell_angle_beta                 88.836(9)
_cell_angle_gamma                82.337(7)
_cell_formula_units_Z            2
_cell_length_a                   7.2502(4)
_cell_length_b                   9.5567(2)
_cell_length_c                   11.4933(4)
_cell_measurement_temperature    173(2)
_cell_volume                     759.59(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.414
_cod_database_code               4021209
Investigations of α-Siloxy-Epoxide Ring Expansions Forming 1-Azaspirocyclic Ketones
Gregory R. Dake; Michaël D. B. Fenster; Mélissa Fleury; Brian O. Patrick; Journal of Organic Chemistry 69 (2004) 5676–5683; doi:10.1021/jo049356+

data_4021210
_publ_section_title
;
 Investigations of \a-Siloxy-Epoxide Ring Expansions
 Forming 1-Azaspirocyclic Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5676
_journal_page_last               5683
_journal_paper_doi               10.1021/jo049356+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C10 H16 O2 '
_chemical_formula_sum            'C10 H16 O2'
_chemical_formula_weight         168.24
_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
_cell_angle_beta                 124.594(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.729(3)
_cell_length_b                   5.8591(6)
_cell_length_c                   11.030(2)
_cell_measurement_temperature    173.2
_cell_volume                     890.0(2)
_diffrn_ambient_temperature      173.2
_exptl_crystal_density_diffrn    1.255
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C10 H16 O2 '
_cod_database_code               4021210
Investigations of α-Siloxy-Epoxide Ring Expansions Forming 1-Azaspirocyclic Ketones
Gregory R. Dake; Michaël D. B. Fenster; Mélissa Fleury; Brian O. Patrick; Journal of Organic Chemistry 69 (2004) 5676–5683; doi:10.1021/jo049356+

data_4021211
_publ_section_title
;
 Investigations of \a-Siloxy-Epoxide Ring Expansions
 Forming 1-Azaspirocyclic Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5676
_journal_page_last               5683
_journal_paper_doi               10.1021/jo049356+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H27 N O3 S'
_chemical_formula_weight         361.49
_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                102.914(4)
_cell_angle_beta                 98.745(4)
_cell_angle_gamma                103.773(4)
_cell_formula_units_Z            2
_cell_length_a                   8.487(1)
_cell_length_b                   9.995(1)
_cell_length_c                   11.490(1)
_cell_measurement_temperature    173(2)
_cell_volume                     900.72(18)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.333
_cod_database_code               4021211
Investigations of α-Siloxy-Epoxide Ring Expansions Forming 1-Azaspirocyclic Ketones
Gregory R. Dake; Michaël D. B. Fenster; Mélissa Fleury; Brian O. Patrick; Journal of Organic Chemistry 69 (2004) 5676–5683; doi:10.1021/jo049356+

data_4021212
_publ_section_title
;
 Investigations of \a-Siloxy-Epoxide Ring Expansions
 Forming 1-Azaspirocyclic Ketones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5676
_journal_page_last               5683
_journal_paper_doi               10.1021/jo049356+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C19 H25 N O3 S '
_chemical_formula_sum            'C19 H25 N O3 S'
_chemical_formula_weight         347.47
_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                 102.651(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.671(2)
_cell_length_b                   18.709(6)
_cell_length_c                   12.796(4)
_cell_measurement_temperature    173.2
_cell_volume                     1791.7(9)
_diffrn_ambient_temperature      173.2
_exptl_crystal_density_diffrn    1.288
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H25 N O3 S '
_cod_database_code               4021212
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_4021213
_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         'C18 H24 Br N O4 S '
_chemical_formula_sum            'C18 H24 Br N O4 S'
_chemical_formula_weight         430.36
_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                71.63(2)
_cell_angle_beta                 78.15(2)
_cell_angle_gamma                65.69(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4427(6)
_cell_length_b                   10.3584(5)
_cell_length_c                   13.936(1)
_cell_measurement_temperature    173.2
_cell_volume                     925.7(2)
_diffrn_ambient_temperature      173.2
_exptl_crystal_density_diffrn    1.544
_cod_original_formula_sum        'C18 H24 Br N O4 S '
_cod_database_code               4021213
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_4021214
_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         'C22 H24 Br N O3 S '
_chemical_formula_sum            'C22 H24 Br N O3 S'
_chemical_formula_weight         462.40
_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                82.360(7)
_cell_angle_beta                 72.012(7)
_cell_angle_gamma                87.946(8)
_cell_formula_units_Z            2
_cell_length_a                   8.5128(3)
_cell_length_b                   10.6631(5)
_cell_length_c                   11.7965(3)
_cell_measurement_temperature    173.2
_cell_volume                     1009.41(8)
_diffrn_ambient_temperature      173.2
_exptl_crystal_density_diffrn    1.521
_cod_original_formula_sum        'C22 H24 Br N O3 S '
_cod_database_code               4021214