1-(4-Chlorophenyl)-3a-methyl-5-phenyl-3a,4-dihydro-1,2,4-oxadiazolo[4,5-<i>a</i>][1,5]benzodiazepine
Baouid, A.; Hasnaoui, A.; Benharref, A.; Giorgi, M.; Pierrot, M.; Acta Crystallographica Section C 52 (1996) 2281–2282; doi:10.1107/S0108270196004003

data_2005329
_publ_contact_author
;
     M. Pierrot
     Laboratoire de Cristallochimie
     Facult\'e des Sciences  et Techniques de Saint J\'er\^ome
     Avenue Escadrille Normandie Niemen
     13397 Marseille Cedex 20
     France
;
_publ_section_title
1-(4-Chlorophenyl)-3a-methyl-5-phenyl-3a,4-dihydro-1,2,4-oxadiazolo[4,5-<i>a</i>][1,5]benzodiazepine
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2281
_journal_page_last               2282
_journal_paper_doi               10.1107/S0108270196004003
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C23 H18 Cl N3 O'
_chemical_formula_weight         387.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_audit_creation_method           from_MolEN_master_file_using_cif_in
_cell_angle_alpha                90.0(2)
_cell_angle_beta                 98.4(3)
_cell_angle_gamma                90.0(3)
_cell_formula_units_Z            4.00
_cell_length_a                   19.685(1)
_cell_length_b                   11.023(2)
_cell_length_c                   8.881(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      17
_cell_measurement_theta_min      14
_cell_volume                     1906.4(16)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4_(Enraf-Nonius,_1989)
_computing_data_reduction        BEGIN_SDP-Plus_(Frenz,_1985)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_SDP-Plus
_computing_structure_solution    Direct_methods_MULTAN80_(Main_et_al.,_1980)
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3008
_diffrn_reflns_theta_max         23.96
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        -0.92
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.24
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.941
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.090
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1995
_reflns_number_total             2752
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bm1067.cif
_cod_data_source_block           BENHARREF1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) + 0.0016
Fo^4^]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/[\s^2^(Fo^2^) + 0.0016 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1907(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H18 Cl1 N3 O1'
_cod_database_code               2005329
_cod_database_fobs_code          2005329