<i>rac</i>-Ethyl (8a<i>R</i>,9a<i>S</i>)-8a-methyl-8-(4-nitrophenyl)-9a,10-diphenyl-12-(<i>p</i>-tolyl)-9,9a-dihydro-8a<i>H</i>-di-1,2,4-triazolo[4,3-<i>a</i>:3',4'-<i>d</i>][1,5]benzodiazepine-6-carboxylate
Boudina, Aicha; Baouid, Abdesselam; Hasnaoui, Aissa; Eddike, Driss; Tillard, Monique; Acta Crystallographica Section E 63 (2007) o3301–o3302; doi:10.1107/S1600536807030103

data_2214183
_publ_section_title
;<i>rac</i>-Ethyl
 (8a<i>R</i>,9a<i>S</i>)-8a-methyl-8-(4-nitrophenyl)-9a,10-diphenyl-12-(<i>p</i>-tolyl)-9,9a-dihydro-8a<i>H</i>-di-1,2,4-triazolo[4,3-<i>a</i>:3',4'-<i>d</i>][1,5]benzodiazepine-6-carboxylate
;
_journal_coeditor_code           FB2049
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3301
_journal_page_last               o3302
_journal_paper_doi               10.1107/S1600536807030103
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C40 H35 N7 O4'
_chemical_formula_moiety         'C40 H35 N7 O4'
_chemical_formula_sum            'C40 H35 N7 O4'
_chemical_formula_weight         677.75
_chemical_name_systematic
;
rac-Ethyl (8a<i>R</i>,9a<i>S</i>)-8a-methyl-8-(4-nitrophenyl)-9a,10-
diphenyl-12-(p-tolyl)-9,9a-dihydro-8a<i>H</i>-di-1,2,4-
triazolo[4,3-a:3',4'-d][1,5]benzodiazepine-6-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.011(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4951(6)
_cell_length_b                   21.4360(10)
_cell_length_c                   18.8850(10)
_cell_measurement_reflns_used    6080
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.09
_cell_volume                     3511.2(4)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD  (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED  (Oxford Diffraction, 2004)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Version 1.075; Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.5232
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       \w
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.40
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    136
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.098P)^2^+1.8217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                4822
_reflns_number_total             6080
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214183
_cod_database_fobs_code          2214183