<i>rac</i>-Éthyle 7-(4-chlorophényl)-3a-méthyl-3-(4-nitrophényl)-4a,5-diphényl-3a,4a,8,13-tétrahydro-4<i>H</i>-bis[1,2,4-triazolo][4,3-<i>a</i>:3',4'-<i>d</i>][1,5]benzodiazépine-1-carboxylate
Boudina, Aicha; Baouid, Abdesselam; Hasnaoui, Aissa; Aatif, Abdeljalil; Eddike, Driss; Tillard, Monique; Acta Crystallographica Section E 63 (2007) o1544–o1545; doi:10.1107/S1600536807008628

data_2212846
_publ_section_title
;<i>rac</i>-\'Ethyle
 7-(4-chloroph\'enyl)-3a-m\'ethyl-3-(4-nitroph\'enyl)-4a,5-diph\'enyl-3a,4a,8,13-t\'etrahydro-4<i>H</i>-bis[1,2,4-triazolo][4,3-<i>a</i>:3',4'-<i>d</i>][1,5]benzodiaz\'epine-1-carboxylate
;
_journal_coeditor_code           DN2125
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1544
_journal_page_last               o1545
_journal_paper_doi               10.1107/S1600536807008628
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C39 H32 Cl N7 O4'
_chemical_formula_moiety         'C39 H32 Cl N7 O4'
_chemical_formula_sum            'C39 H32 Cl N7 O4'
_chemical_formula_weight         698.17
_chemical_name_systematic
;
rac-Ethyl 7-(4-chlorophenyl)-3a-methyl-3-(4-nitrophenyl)-
4a,5-diphenyl-3a,4a,8,13-tetrahydro-4H-
bis[1,2,4-triazolo][4,3-a:3',4'-d][1,5]benzodiazepine-1-carboxylate
;
_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                90.00
_cell_angle_beta                 107.102(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3927(9)
_cell_length_b                   9.2018(5)
_cell_length_c                   22.8460(10)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.23
_cell_volume                     3494.7(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 pour Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59211
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0750
_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^)+(0.0730P)^2^+3.0925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                5135
_reflns_number_total             6144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2125.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212846
_cod_database_fobs_code          2212846