3-Hydroxy-4-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one: <i>cis</i> isomer
Rida, Mohammed; El Bakri, Youness; Doumbia, Mohamadou Lamine; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 1 (2016) x161879–; doi:10.1107/S2414314616018794

data_1544693
_publ_section_title
;
 3-Hydroxy-4-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one:
 <i>cis</i> isomer
;
_journal_coeditor_code           SU4096
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161879
_journal_paper_doi               10.1107/S2414314616018794
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H14 N2 O2'
_chemical_formula_moiety         'C15 H14 N2 O2'
_chemical_formula_sum            'C15 H14 N2 O2'
_chemical_formula_weight         254.28
_chemical_name_systematic
;
3-Hydroxy-4-phenyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.405(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.519(2)
_cell_length_b                   21.594(8)
_cell_length_c                   9.917(4)
_cell_measurement_reflns_used    2522
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2699
_cell_measurement_theta_min      2.2599
_cell_volume                     1181.9(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_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 0.991
_diffrn_measured_fraction_theta_max 0.990
_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  0.0726
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10886
_diffrn_reflns_theta_full        28.400
_diffrn_reflns_theta_max         28.459
_diffrn_reflns_theta_min         1.886
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+2.6752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                2064
_reflns_number_total             2955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4096sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1181.9(7)
_cod_database_code               1544693
_cod_database_fobs_code          1544693
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              99769
_shelx_res_checksum              7094