Stéréochimie du 1,7-bis(4-chlorophényl)-3a,4a,10-triméthyl-3a,4a,8,13-tétrahydro-4<i>H</i>-bis[1,2,4-oxadiazolo][4,5-<i>a</i>:5',4'-<i>d</i>][1,5]benzodiazépine
Nabih, K.; Baouid, A.; Hasnaoui, A.; Kenz, A.; Acta Crystallographica Section E 59 (2003) o1774–o1776; doi:10.1107/S1600536803023080

data_2202622
_publ_section_title
;St\'er\'eochimie du
 1,7-bis(4-chloroph\'enyl)-3a,4a,10-trim\'ethyl-3a,4a,8,13-t\'etrahydro-4<i>H</i>-bis[1,2,4-oxadiazolo][4,5-<i>a</i>:5',4'-<i>d</i>][1,5]benzodiaz\'epine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1774
_journal_page_last               o1776
_journal_paper_doi               10.1107/S1600536803023080
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C26 H22 Cl2 N4 O2'
_chemical_formula_moiety         'C26 H22 Cl2 N4 O2'
_chemical_formula_sum            'C26 H22 Cl2 N4 O2'
_chemical_formula_weight         493.38
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 106.8610(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.1829(5)
_cell_length_b                   12.3225(5)
_cell_length_c                   15.2605(5)
_cell_measurement_reflns_used    13006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.4
_cell_volume                     2372.44(15)
_computing_cell_refinement       'KappaCCD Reference Manual'
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13006
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0690P)^2^+1.9609P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                3911
_reflns_number_total             4710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6101.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202622
_cod_database_fobs_code          2202622