4-Phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
Akkurt, Mehmet; Kennedy, Alan R.; Younes, Sabry H. H.; Mohamed, Shaaban K.; Abdelhamid, Antar A.; Acta Crystallographica Section E 68 (2012) o3356–; doi:10.1107/S160053681204651X

data_2236890
_publ_section_title
;
 4-Phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
;
_journal_coeditor_code           HB6983
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3356
_journal_paper_doi               10.1107/S160053681204651X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H12 N2 O'
_chemical_formula_moiety         'C15 H12 N2 O'
_chemical_formula_sum            'C15 H12 N2 O'
_chemical_formula_weight         236.27
_chemical_name_systematic
;
4-Phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
;
_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                77.721(10)
_cell_angle_beta                 83.805(9)
_cell_angle_gamma                82.112(10)
_cell_formula_units_Z            2
_cell_length_a                   4.6894(5)
_cell_length_b                   10.8353(13)
_cell_length_c                   11.7540(13)
_cell_measurement_reflns_used    1808
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      3.55
_cell_volume                     576.13(12)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4335
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.0566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                1830
_reflns_number_total             2584
_reflns_threshold_expression     I>2\sI
_cod_data_source_file            hb6983.cif
_cod_data_source_block           I
_cod_database_code               2236890
_cod_database_fobs_code          2236890