(<i>Z</i>)-7-Chloro-3-(diméthylaminométhylène)-1-méthyl-5-phényl-1,3-dihydro-2<i>H</i>-[1,4]benzodiazépin-2-one
Benelbaghdadi, R.; Hasnaoui, R. A.; Lavergne, J. P.; Ait Itto, M.; Pierrot, M.; Acta Crystallographica Section E 59 (2003) o143–o144; doi:10.1107/S160053680202353X

data_2201954
_publ_section_title
(<i>Z</i>)-7-Chloro-3-(dim\'ethylaminom\'ethyl\`ene)-1-m\'ethyl-5-ph\'enyl-1,3-dihydro-2<i>H</i>-[1,4]benzodiaz\'epin-2-one
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o143
_journal_page_last               o144
_journal_paper_doi               10.1107/S160053680202353X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C19 H18 Cl1 N3 O1'
_chemical_formula_moiety         'C19 H18 Cl1 N3 O1'
_chemical_formula_sum            'C19 H18 Cl N3 O'
_chemical_formula_weight         339.81
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.7130(10)
_cell_angle_beta                 80.5830(10)
_cell_angle_gamma                69.2100(10)
_cell_formula_units_Z            4
_cell_length_a                   9.2793(2)
_cell_length_b                   9.4256(2)
_cell_length_c                   20.6390(8)
_cell_measurement_reflns_used    22942
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1
_cell_volume                     1663.73(8)
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997) '
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22942
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.9016P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                5488
_reflns_number_total             6167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6049.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C19 H18 Cl1 N3 O1'
_cod_database_code               2201954