Crystal structure of (<i>Z</i>)-7,8-dichloro-4-(2-oxopropylidene)-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
Lahmidi, Sanae; Essaghouani, Abdelhanine; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o1059–o1060; doi:10.1107/S2056989015023750

data_2241510
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-7,8-dichloro-4-(2-oxopropylidene)-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
;
_journal_coeditor_code           TK5415
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1059
_journal_page_last               o1060
_journal_paper_doi               10.1107/S2056989015023750
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H10 Cl2 N2 O2'
_chemical_formula_moiety         'C12 H10 Cl2 N2 O2'
_chemical_formula_sum            'C12 H10 Cl2 N2 O2'
_chemical_formula_weight         285.12
_chemical_name_systematic
(<i>Z</i>)-7,8-Dichloro-4-(2-oxopropylidene)-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.561(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6789(4)
_cell_length_b                   13.2199(6)
_cell_length_c                   12.4129(7)
_cell_measurement_reflns_used    3299
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.111
_cell_measurement_theta_min      2.280
_cell_volume                     1229.93(11)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0310
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25693
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.111
_diffrn_reflns_theta_min         2.280
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.6111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                2692
_reflns_number_total             3299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5415sup1.cif
_cod_data_source_block           I
_cod_database_code               2241510
_cod_database_fobs_code          2241510
_shelx_hkl_checksum              27967
_shelx_res_checksum              59509