Ethyl 5,5-dichloro-3-(4-chlorophenyl)-3a-methyl-4a-phenyl-3a,4,4a,5-tetrahydro-3<i>H</i>-aziridino[2,1-<i>d</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate
Boudina, Aicha; Baouid, Abdesselam; Driss, Mohamed; Soumhi, El Hassane; Acta Crystallographica Section E 67 (2011) o1211–; doi:10.1107/S1600536811014115

data_2230041
_publ_section_title
;
 Ethyl
 5,5-dichloro-3-(4-chlorophenyl)-3a-methyl-4a-phenyl-3a,4,4a,5-tetrahydro-3<i>H</i>-aziridino[2,1-<i>d</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate
;
_journal_coeditor_code           IS2697
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1211
_journal_paper_doi               10.1107/S1600536811014115
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H23 Cl3 N4 O2'
_chemical_formula_moiety         'C27 H23 Cl3 N4 O2'
_chemical_formula_sum            'C27 H23 Cl3 N4 O2'
_chemical_formula_weight         541.84
_chemical_name_common
;
Ethyl 5,5-dichloro-3-(4-chlorophenyl)-3a-methyl-4a-phenyl-3a,4,4a,5-
tetrahydro-3<i>H</i>-
aziridino[2,1-<i>d</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-
1-carboxylate
;
_chemical_name_systematic
;
Ethyl 3,3-dichloro-7-(4-chlorophenyl)-6-methyl-4-phenyl-2,7,8,10-
tetraazatetracyclo[9.4.0.0^2,4^.0^6,10^]pentadeca-1(11),8,12,14-tetraene-
9-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.09(2)
_cell_angle_beta                 76.46(2)
_cell_angle_gamma                73.04(2)
_cell_formula_units_Z            2
_cell_length_a                   9.679(3)
_cell_length_b                   11.256(3)
_cell_length_c                   12.661(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1271.8(6)
_computing_cell_refinement       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1989)'
_computing_data_collection       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0096
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6860
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0518P)^2^+0.3226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                4616
_reflns_number_total             5536
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2697.cif
_cod_data_source_block           I
_cod_database_code               2230041
_cod_database_fobs_code          2230041