(4<i>Z</i>)-4-(2-Oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
Sebhaoui, Jihad; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x171057–; doi:10.1107/S2414314617010574

data_1546588
_publ_section_title
;
 (4<i>Z</i>)-4-(2-Oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
;
_journal_coeditor_code           SJ4127
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x171057
_journal_paper_doi               10.1107/S2414314617010574
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C12 H12 N2 O2'
_chemical_formula_moiety         'C12 H12 N2 O2'
_chemical_formula_sum            'C12 H12 N2 O2'
_chemical_formula_weight         216.24
_chemical_name_systematic
(4<i>Z</i>)-4-(2-Oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                101.043(3)
_cell_angle_beta                 98.854(3)
_cell_angle_gamma                99.868(3)
_cell_formula_units_Z            2
_cell_length_a                   4.5801(9)
_cell_length_b                   10.870(2)
_cell_length_c                   10.971(2)
_cell_measurement_reflns_used    8186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5712
_cell_measurement_theta_min      2.4166
_cell_volume                     518.21(17)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016), <i>CELL_NOW</i> (Sheldrick,
2008a)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008b)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26238
_diffrn_reflns_theta_full        28.700
_diffrn_reflns_theta_max         28.720
_diffrn_reflns_theta_min         1.928
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         26238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+1.0312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.2811
_reflns_number_gt                19750
_reflns_number_total             26238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4127sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        518.20(18)
_cod_database_code               1546588
_cod_database_fobs_code          1546588
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              12146
_shelx_res_checksum              73654