LMucko/crystallography-open-database huggingface dataset:
Experimental and Theoretical Studies of Fused-Ring Persistent [1,2,4]Thiadiazinyl Radicals
Józef Zienkiewicz; Piotr Kaszynski; Victor G. Young Jr.; Journal of Organic Chemistry 69 (2004) 7525–7536; doi:10.1021/jo0486746

data_4021062
_publ_section_title
;
 Experimental and Theoretical Studies of Fused-Ring
 Persistent [1,2,4]Thiadiazinyl Radicals
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7525
_journal_page_last               7536
_journal_paper_doi               10.1021/jo0486746
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H5 F4 N2 S'
_chemical_formula_sum            'C13 H5 F4 N2 S'
_chemical_formula_weight         297.25
_chemical_name_common            03211aaa
_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                 101.095(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.776(11)
_cell_length_b                   12.737(5)
_cell_length_c                   6.363(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2288.5(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.725
_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               4021062
Experimental and Theoretical Studies of Fused-Ring Persistent [1,2,4]Thiadiazinyl Radicals
Józef Zienkiewicz; Piotr Kaszynski; Victor G. Young Jr.; Journal of Organic Chemistry 69 (2004) 7525–7536; doi:10.1021/jo0486746

data_4021063
_publ_section_title
;
 Experimental and Theoretical Studies of Fused-Ring
 Persistent [1,2,4]Thiadiazinyl Radicals
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7525
_journal_page_last               7536
_journal_paper_doi               10.1021/jo0486746
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C13 H5 Cl4 N2 S'
_chemical_formula_sum            'C13 H5 Cl4 N2 S'
_chemical_formula_weight         363.05
_chemical_name_common            04068b
_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                71.791(4)
_cell_angle_beta                 83.326(4)
_cell_angle_gamma                68.631(4)
_cell_formula_units_Z            2
_cell_length_a                   6.795(2)
_cell_length_b                   8.362(3)
_cell_length_c                   13.368(4)
_cell_measurement_temperature    173(2)
_cell_volume                     671.9(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.794
_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               4021063
Electrochemical Synthesis of Dimerizing and Nondimerizing Orthoquinone Monoketals
Denis Deffieux; Isabelle Fabre; Alexander Titz; Jean-Michel Léger; Stéphane Quideau; Journal of Organic Chemistry 69 (2004) 8731–8738; doi:10.1021/jo048677i

data_4021064
_publ_section_title
;
 Electrochemical Synthesis of Dimerizing and Nondimerizing
 Orthoquinone Monoketals
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8731
_journal_page_last               8738
_journal_paper_doi               10.1021/jo048677i
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C39 H48 O12'
_chemical_formula_weight         708.77
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0750(10)
_cell_length_b                   18.989(3)
_cell_length_c                   23.195(2)
_cell_measurement_temperature    296(2)
_cell_volume                     4878.0(10)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    0.965
_cod_database_code               4021064
An Unexpected Three-Component Condensation Leading to Amino- (3-oxo-2,3-dihydro-1H-isoindol-1-ylidene)- acetonitriles
Till Opatz; Dorota Ferenc; Journal of Organic Chemistry 69 (2004) 8496–8499; doi:10.1021/jo0486802

data_4021065
_publ_section_title
;
 An Unexpected Three-Component Condensation Leading to
 Amino- (3-oxo-2,3-dihydro-1H-isoindol-1-ylidene)- acetonitriles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8496
_journal_page_last               8499
_journal_paper_doi               10.1021/jo0486802
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C17 H13 N3 O'
_chemical_formula_weight         275.30
_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                 92.127(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7688(8)
_cell_length_b                   11.0129(3)
_cell_length_c                   16.3245(14)
_cell_measurement_temperature    295(2)
_cell_volume                     1395.71(19)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.310
_refine_ls_wR_factor_obs         0.1662
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021065
Synthesis of a New Class of Furan-Fused Tetracyclic Compounds Using o-Quinodimethane Chemistry and Investigation of Their Antiviral Activity
Yuji Matsuya; Kazushige Sasaki; Mamiko Nagaoka; Hiroko Kakuda; Naoki Toyooka; Nobuko Imanishi; Hiroshi Ochiai; Hideo Nemoto; Journal of Organic Chemistry 69 (2004) 7989–7993; doi:10.1021/jo0486995

data_4021066
_publ_section_title
;
 Synthesis of a New Class of Furan-Fused Tetracyclic Compounds
 Using o-Quinodimethane Chemistry and Investigation
 of Their Antiviral Activity
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7989
_journal_page_last               7993
_journal_paper_doi               10.1021/jo0486995
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C23 H31 N O3 Si '
_chemical_formula_sum            'C23 H31 N O3 Si'
_chemical_formula_weight         397.59
_chemical_melting_point          434.0(10)
_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                97.823(10)
_cell_angle_beta                 97.20(1)
_cell_angle_gamma                62.873(10)
_cell_formula_units_Z            2
_cell_length_a                   13.562(2)
_cell_length_b                   14.124(2)
_cell_length_c                   6.6269(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1116.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.183
_refine_ls_R_factor_obs          0.0412
_refine_ls_wR_factor_obs         0.0604
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '433-435(K)' was changed to
'434.0(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 -1 '
_cod_original_formula_sum        'C23 H31 N O3 Si '
_cod_database_code               4021066
Synthesis of a New Class of Furan-Fused Tetracyclic Compounds Using o-Quinodimethane Chemistry and Investigation of Their Antiviral Activity
Yuji Matsuya; Kazushige Sasaki; Mamiko Nagaoka; Hiroko Kakuda; Naoki Toyooka; Nobuko Imanishi; Hiroshi Ochiai; Hideo Nemoto; Journal of Organic Chemistry 69 (2004) 7989–7993; doi:10.1021/jo0486995

data_4021067
_publ_section_title
;
 Synthesis of a New Class of Furan-Fused Tetracyclic Compounds
 Using o-Quinodimethane Chemistry and Investigation
 of Their Antiviral Activity
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7989
_journal_page_last               7993
_journal_paper_doi               10.1021/jo0486995
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C17 H17 N O3 '
_chemical_formula_sum            'C17 H17 N O3'
_chemical_formula_weight         283.33
_chemical_melting_point          434.0(10)
_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
_cell_angle_beta                 108.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.864(5)
_cell_length_b                   14.597(5)
_cell_length_c                   10.900(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1338.6(9)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.406
_refine_ls_R_factor_obs          0.0449
_refine_ls_wR_factor_obs         0.0583
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '433-435(K)' was changed to
'434.0(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/a'
_cod_original_formula_sum        'C17 H17 N O3 '
_cod_database_code               4021067
Enantioselective [4 + 2] Cycloadditions of o-Quinone Methides: Total Synthesis of (+)-Mimosifoliol and Formal Synthesis of (+)-Tolterodine
Carolyn Selenski; Thomas R. R. Pettus; Journal of Organic Chemistry 69 (2004) 9196–9203; doi:10.1021/jo048703c

data_4021068
_publ_section_title
;
 Enantioselective [4 + 2] Cycloadditions of o-Quinone Methides:
 Total Synthesis of (+)-Mimosifoliol and Formal
 Synthesis of (+)-Tolterodine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9196
_journal_page_last               9203
_journal_paper_doi               10.1021/jo048703c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C33 H38 O6'
_chemical_formula_weight         530.63
_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                 107.8050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2366(8)
_cell_length_b                   14.2825(8)
_cell_length_c                   16.0574(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3108.6(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.134
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021068
Enantioselective [4 + 2] Cycloadditions of o-Quinone Methides: Total Synthesis of (+)-Mimosifoliol and Formal Synthesis of (+)-Tolterodine
Carolyn Selenski; Thomas R. R. Pettus; Journal of Organic Chemistry 69 (2004) 9196–9203; doi:10.1021/jo048703c

data_4021069
_publ_section_title
;
 Enantioselective [4 + 2] Cycloadditions of o-Quinone Methides:
 Total Synthesis of (+)-Mimosifoliol and Formal
 Synthesis of (+)-Tolterodine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9196
_journal_page_last               9203
_journal_paper_doi               10.1021/jo048703c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C29 H32 O6'
_chemical_formula_weight         476.55
_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                101.808(4)
_cell_angle_beta                 93.818(4)
_cell_angle_gamma                113.117(4)
_cell_formula_units_Z            4
_cell_length_a                   12.389(3)
_cell_length_b                   12.719(3)
_cell_length_c                   19.197(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2686.7(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.178
_cod_database_code               4021069
Monomeric Cobalt Oxazoline Palladacycles (COP). Useful Catalysts for Catalytic Asymmetric Rearrangement of Allylic Trichloroacetimidates
Stefan F. Kirsch; Larry E. Overman; Mary P. Watson; Journal of Organic Chemistry 69 (2004) 8101–8104; doi:10.1021/jo0487092

data_4021070
_publ_section_title
;
 Monomeric Cobalt Oxazoline Palladacycles (COP).
 Useful Catalysts for Catalytic Asymmetric Rearrangement
 of Allylic Trichloroacetimidates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8101
_journal_page_last               8104
_journal_paper_doi               10.1021/jo0487092
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C44 H34 Co F6 N O3 Pd'
_chemical_formula_weight         904.05
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.4413(5)
_cell_length_b                   11.4413(5)
_cell_length_c                   50.149(5)
_cell_measurement_temperature    163(2)
_cell_volume                     5685.2(6)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.584
_cod_database_code               4021070
Conjugate Additions to Phenylglycinol-Derived Unsaturated δ-Lactams. Enantioselective Synthesis of Uleine Alkaloids
Amat, Mercedes; Pérez, Maria; Llor, Núria; Escolano, Carmen; Luque, F. Javier; Molins, Elies; Bosch, Joan; The Journal of Organic Chemistry 69 (2004) 8681–8693; doi:10.1021/jo0487101

data_4021071
_publ_section_title
;
 Conjugate Additions to Phenylglycinol-Derived Unsaturated
 \d-Lactams. Enantioselective Synthesis of Uleine Alkaloids
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   25
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              8681
_journal_page_last               8693
_journal_paper_doi               10.1021/jo0487101
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C25 H29 N1 O2 S2'
_chemical_formula_structural     'C25 H29 N O2 S2'
_chemical_formula_sum            'C25 H29 N O2 S2'
_chemical_formula_weight         439.61
_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                 102.23(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.957(6)
_cell_length_b                   11.253(12)
_cell_length_c                   20.688(7)
_cell_measurement_temperature    294(2)
_cell_volume                     2265(3)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.289
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-11
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021071
Conjugate Additions to Phenylglycinol-Derived Unsaturated δ-Lactams. Enantioselective Synthesis of Uleine Alkaloids
Amat, Mercedes; Pérez, Maria; Llor, Núria; Escolano, Carmen; Luque, F. Javier; Molins, Elies; Bosch, Joan; The Journal of Organic Chemistry 69 (2004) 8681–8693; doi:10.1021/jo0487101

data_4021072
_publ_section_title
;
 Conjugate Additions to Phenylglycinol-Derived Unsaturated
 \d-Lactams. Enantioselective Synthesis of Uleine Alkaloids
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   25
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              8681
_journal_page_last               8693
_journal_paper_doi               10.1021/jo0487101
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C27 H30 N2 O4'
_chemical_formula_sum            'C27 H30 N2 O4'
_chemical_formula_weight         446.53
_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_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                   8.931(2)
_cell_length_b                   9.5990(10)
_cell_length_c                   28.080(9)
_cell_measurement_temperature    294(2)
_cell_volume                     2407.3(10)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.232
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-11
;
_cod_database_code               4021072
Conjugate Additions to Phenylglycinol-Derived Unsaturated δ-Lactams. Enantioselective Synthesis of Uleine Alkaloids
Amat, Mercedes; Pérez, Maria; Llor, Núria; Escolano, Carmen; Luque, F. Javier; Molins, Elies; Bosch, Joan; The Journal of Organic Chemistry 69 (2004) 8681–8693; doi:10.1021/jo0487101

data_4021073
_publ_section_title
;
 Conjugate Additions to Phenylglycinol-Derived Unsaturated
 \d-Lactams. Enantioselective Synthesis of Uleine Alkaloids
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   25
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              8681
_journal_page_last               8693
_journal_paper_doi               10.1021/jo0487101
_journal_volume                  69
_journal_year                    2004
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H24 N1 O2 S2'
_chemical_formula_sum            'C23 H25 N O2 S2'
_chemical_formula_weight         411.56
_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
_cell_angle_beta                 95.328(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.837(4)
_cell_length_b                   6.394(2)
_cell_length_c                   14.408(3)
_cell_measurement_temperature    294(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2094.9(9)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.305
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-11
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4021073
Full Stereochemical Assignment and Synthesis of the Potent Anthelmintic Pyrrolobenzoxazine Natural Product CJ-12662
Charles Didier; Douglas J. Critcher; Nigel D. Walshe; Yasuhiro Kojima; Yuji Yamauchi; Anthony G. M. Barrett; Journal of Organic Chemistry 69 (2004) 7875–7879; doi:10.1021/jo048711t

data_4021075
_publ_section_title
;
 Full Stereochemical Assignment and Synthesis of the Potent
 Anthelmintic Pyrrolobenzoxazine Natural Product CJ-12662
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7875
_journal_page_last               7879
_journal_paper_doi               10.1021/jo048711t
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C29 H38 Cl N2 O7.5'
_chemical_formula_weight         570.06
_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                 112.08
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6380(10)
_cell_length_b                   11.8240(10)
_cell_length_c                   11.1660(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3014.3(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.256
_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_original_formula_sum        'C29 H38 Cl N2 O7.50'
_cod_database_code               4021075
Full Stereochemical Assignment and Synthesis of the Potent Anthelmintic Pyrrolobenzoxazine Natural Product CJ-12662
Charles Didier; Douglas J. Critcher; Nigel D. Walshe; Yasuhiro Kojima; Yuji Yamauchi; Anthony G. M. Barrett; Journal of Organic Chemistry 69 (2004) 7875–7879; doi:10.1021/jo048711t

data_4021076
_publ_section_title
;
 Full Stereochemical Assignment and Synthesis of the Potent
 Anthelmintic Pyrrolobenzoxazine Natural Product CJ-12662
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7875
_journal_page_last               7879
_journal_paper_doi               10.1021/jo048711t
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C17 H19 Cl N2 O5'
_chemical_formula_weight         366.79
_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                 112.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.904(4)
_cell_length_b                   11.174(6)
_cell_length_c                   9.580(5)
_cell_measurement_temperature    293(2)
_cell_volume                     883.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.380
_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'
_cod_database_code               4021076