Ethyl 3-(4-Chlorophényl)-3a-méthyl-5-phényl-3,3a,4,11-tétrahydro-3<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazépine-1-carboxylate, C~26~H~23~ClN~4~O~2~
Chiaroni, A.; Riche, C.; Baouid, A.; Benharref, A.; Hasnaoui, A.; Lavergne, J.-P.; Acta Crystallographica Section C 51 (1995) 961–963; doi:10.1107/S0108270194011418

data_2003503
_publ_contact_author
;
      Dr Claude Riche
      Institut de Chimie des Substances Naturelles
      C.N.R.S.
      91198 Gif-sur-Yvette CEDEX
      France
;
_publ_section_title
;Ethyl
 3-(4-Chloroph\'enyl)-3a-m\'ethyl-5-ph\'enyl-3,3a,4,11-t\'etrahydro-3<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiaz\'epine-1-carboxylate,
 C~26~H~23~ClN~4~O~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              961
_journal_page_last               963
_journal_paper_doi               10.1107/S0108270194011418
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
synth\`ese
;
_chemical_formula_moiety         'C26 H23 Cl N4 O2'
_chemical_formula_sum            'C26 H23 Cl N4 O2'
_chemical_formula_weight         458.95
_chemical_name_systematic
;
 Ethyl 3-(4-chloroph\'enyl)-3a-m\'ethyl-
5-ph\'enyl-3,3a,4,11-t\'etrahydro-3H-[1,2,4] triazolo [4,3-a]
[1,5] benzodiaz\'epine
;
_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_type_scat_source
'International Tables for X-ray Crystallography (1974, Tome IV, Table 2.2B'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.207(8)
_cell_length_b                   26.978(12)
_cell_length_c                   8.744(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      11.2
_cell_volume                     2303(3)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NONIUS (Riche, 1989) '
_computing_molecular_graphics    'R3M (Riche, 1983), ORTEP (Johnson, 1965)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4863
_diffrn_reflns_theta_max         64.71
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.71
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            jaune
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       prism
_exptl_crystal_F_000             960.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.99
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2510
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          2520
_reflns_number_total             3817
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1148.cif
_cod_data_source_block           benzo
_cod_original_cell_volume        2303.(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003503