2-(2-Oxo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-1-yl)acetic acid
Essaghouani, Abdelhanine; Boulhaoua, Mohammed; El Hafi, Mohamed; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x170120–; doi:10.1107/S2414314617001201

data_1546710
_publ_section_title
;
 2-(2-Oxo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-1-yl)acetic
 acid
;
_journal_coeditor_code           BV4007
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170120
_journal_paper_doi               10.1107/S2414314617001201
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C17 H14 N2 O3'
_chemical_formula_moiety         'C17 H14 N2 O3'
_chemical_formula_sum            'C17 H14 N2 O3'
_chemical_formula_weight         294.30
_chemical_name_systematic
;
2-(2-Oxo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-1-yl)acetic acid
;
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.8920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9752(8)
_cell_length_b                   17.4403(8)
_cell_length_c                   9.2472(4)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      28.7470
_cell_measurement_theta_min      2.2594
_cell_volume                     2825.9(2)
_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      298(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0331
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            54166
_diffrn_reflns_theta_full        29.200
_diffrn_reflns_theta_max         29.215
_diffrn_reflns_theta_min         1.647
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0941P)^2^+0.0156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                5791
_reflns_number_total             7627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4007sup1.cif
_cod_data_source_block           I
_cod_database_code               1546710
_cod_database_fobs_code          1546710
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              10321
_shelx_res_checksum              24094