Diéthyl 10-chloro-7-méthyl-6-oxo-11b-phényl-2,3,5,6,7,11b-héxahydrooxazolino[3,2-<i>d</i>][1,4]benzodiazépine-2,3-carboxylate
Benelbaghdadi, R.; Benharref, A.; Hasnaoui, A.; Lavergne, J. P.; Pierrot, M.; Huet, F.; Acta Crystallographica Section C 56 (2000) e461–e462; doi:10.1107/S0108270100012130

data_2011443
_publ_section_title
;Di\'ethyl
 10-chloro-7-m\'ethyl-6-oxo-11b-ph\'enyl-2,3,5,6,7,11b-h\'exahydrooxazolino[3,2-<i>d</i>][1,4]benzodiaz\'epine-2,3-carboxylate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e461
_journal_page_last               e462
_journal_paper_doi               10.1107/S0108270100012130
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C24 H25 Cl N2 O6'
_chemical_formula_sum            'C24 H25 Cl N2 O6'
_chemical_formula_weight         472.92
_chemical_name_systematic
;
 ?
;
_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                90.000(10)
_cell_angle_beta                 93.231(2)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9783(3)
_cell_length_b                   20.4064(7)
_cell_length_c                   11.1476(3)
_cell_measurement_reflns_used    15904
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1
_cell_volume                     2266.28(12)
_computing_data_collection       'KappaCCD Software (Nonius, 1998)'
_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  .031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4492
_diffrn_reflns_theta_max         26.19
_exptl_absorpt_coefficient_mu    .212
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             912
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .20
_refine_diff_density_min         -.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.492
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3608
_refine_ls_R_factor_all          .053
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w =  1/[s^2^(Fo^2^) + 0.03Fo^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_ref         .047
_reflns_number_gt                3608
_reflns_number_total             4379
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qa0359.cif
_cod_data_source_block           II
_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
33 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        2266.3(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011443
_cod_database_fobs_code          2011443