(<i>Z</i>)-1-Benzoyl-5-benzylidene-2-hydroxy-4-oxo-4,5-dihydro-1<i>H</i>-pyrrole-3-carbonitrile
Onami, Yuika; Siddaraju, Budanur P.; Anilkumar, Haleyur G.; Yathirajan, Hemmige S.; Haraguchi, Tomoyuki; Akitsu, Takashiro; IUCrData 4 (2019) x190220–; doi:10.1107/S2414314619002207

data_1550648
_publ_section_title
;
 (<i>Z</i>)-1-Benzoyl-5-benzylidene-2-hydroxy-4-oxo-4,5-dihydro-1<i>H</i>-pyrrole-3-carbonitrile
;
_journal_coeditor_code           EB4001
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x190220
_journal_paper_doi               10.1107/S2414314619002207
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C19 H12 N2 O3'
_chemical_formula_moiety         'C19 H12 N2 O3'
_chemical_formula_sum            'C19 H12 N2 O3'
_chemical_formula_weight         316.31
_chemical_name_systematic
(<i>Z</i>)-1-benzoyl-5-benzylidene-2-hydroxy-4-oxo-4,5-dihydro-1<i>H</i>-pyrrole-3-carbonitrile
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.432(2)
_cell_length_b                   11.297(2)
_cell_length_c                   12.688(2)
_cell_measurement_reflns_used    5372
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.5003
_cell_measurement_theta_min      2.4135
_cell_volume                     1495.3(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8161
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.41
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.173
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0713
_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^)+(0.0946P)^2^+0.6486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                3139
_reflns_number_total             3341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb4001sup1.cif
_cod_data_source_block           I
_cod_database_code               1550648
_cod_database_fobs_code          1550648
_shelx_hkl_checksum              21252
_shelx_res_checksum              5782