4-Phenyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepin-2(5<i>H</i>)-one
Al Garadi, Wedad; Ramli, Youssef; El Ghayati, Lhoussaine; Moussaif, Ahmed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 3 (2018) x181011–; doi:10.1107/S2414314618010118

data_1549703
_publ_section_title
;
 4-Phenyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepin-2(5<i>H</i>)-one
;
_journal_coeditor_code           HB4246
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x181011
_journal_paper_doi               10.1107/S2414314618010118
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C15 H18 N2 O'
_chemical_formula_moiety         'C15 H18 N2 O'
_chemical_formula_sum            'C15 H18 N2 O'
_chemical_formula_weight         242.31
_chemical_name_systematic
;
4-Phenyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepin-2(5<i>H</i>)-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 96.890(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4283(18)
_cell_length_b                   9.2294(15)
_cell_length_c                   12.3632(19)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.170
_cell_measurement_theta_min      2.756
_cell_volume                     1294.6(4)
_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>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Bruker, 2016)
;
_computing_structure_refinement
;
<i>SHELXL</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 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44744
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.193
_diffrn_reflns_theta_min         1.795
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.185
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         44744
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0804P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                25002
_reflns_number_total             44744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4246sup1.cif
_cod_data_source_block           I
_cod_database_code               1549703
_cod_database_fobs_code          1549703
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              26645
_shelx_res_checksum              20690