Éthyl 5-méthylthio-3-(4-nitrophényl)-3a-phényl-3a,4-dihydro-3<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazépine-1-carboxylate
El Hazazi, S.; Baouid, A.; Hasnaoui, A.; Pierrot, M.; Acta Crystallographica Section C 56 (2000) e457–e458; doi:10.1107/S0108270100011677

data_2011434
_publ_section_title
;\'Ethyl
 5-m\'ethylthio-3-(4-nitroph\'enyl)-3a-ph\'enyl-3a,4-dihydro-3<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiaz\'epine-1-carboxylate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e457
_journal_page_last               e458
_journal_paper_doi               10.1107/S0108270100011677
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C26 H23 N5 O4 S'
_chemical_formula_sum            'C26 H23 N5 O4 S'
_chemical_formula_weight         501.57
_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                90.000(10)
_cell_angle_beta                 97.977(3)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   18.4896(3)
_cell_length_b                   14.4128(5)
_cell_length_c                   18.6685(6)
_cell_measurement_reflns_used    30522
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1
_cell_volume                     4926.8(2)
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPAK (Otwinowski & Minor, 1997)'
_computing_publication_material  maXus
_computing_structure_refinement  'maXus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       \f
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .051
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8666
_diffrn_reflns_theta_max         25.02
_exptl_absorpt_coefficient_mu    .174
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .25
_refine_diff_density_max         .46
_refine_diff_density_min         -.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.924
_refine_ls_goodness_of_fit_ref   1.806
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         6645
_refine_ls_R_factor_all          .083
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .022
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.03000Fo^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .063
_refine_ls_wR_factor_ref         .061
_reflns_number_gt                6645
_reflns_number_total             8230
_reflns_threshold_expression     I>2.3\s(I)
_cod_data_source_file            qa0295.cif
_cod_data_source_block           I
_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 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4926.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011434
_cod_database_fobs_code          2011434