1-(3-Chloro-4-tolyl)-5-méthylthio-3a-phényl-3a,11-dihydro-4<i>H</i>-[1,2,4]oxadiazolo[5,4-<i>d</i>][1,5]benzodiazépine
El Hazazi, S.; Baouid, A.; Hasnaoui, A.; Pierrot, M.; Acta Crystallographica Section E 58 (2002) o548–o550; doi:10.1107/S1600536802006761

data_2201127
_publ_section_title
1-(3-Chloro-4-tolyl)-5-m\'ethylthio-3a-ph\'enyl-3a,11-dihydro-4<i>H</i>-[1,2,4]oxadiazolo[5,4-<i>d</i>][1,5]benzodiaz\'epine
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o548
_journal_page_last               o550
_journal_paper_doi               10.1107/S1600536802006761
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C24 H20 Cl1 N3 O1 S1'
_chemical_formula_moiety         'C24 H20 Cl1 N3 O1 S1'
_chemical_formula_structural     'C24 H20 Cl1 N3 O1 S1'
_chemical_formula_sum            'C24 H20 Cl N3 O S'
_chemical_formula_weight         433.94
_chemical_name_systematic
;
1-(3-Chloro-4-tolyl)-5-m\'ethylthio-3a-ph\'enyl-3a,11-dihydro-4H-[1,2,4]
oxadiazolo[5,4-d][1,5]benzodiaz\'epine
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 103.470(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.6890(4)
_cell_length_b                   18.8253(9)
_cell_length_c                   13.3728(7)
_cell_measurement_reflns_used    15172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.55
_cell_volume                     2127.26(18)
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson,1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15172
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plaquette
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0156P)^2^+2.3746P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                3328
_reflns_number_total             4363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6029.cif
_cod_data_source_block           I
_cod_original_cell_volume        2127.3(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H20 Cl1 N3 O1 S1'
_cod_database_code               2201127
_cod_database_fobs_code          2201127