(<i>Z</i>)-4-(2-Hydroxybenzylidene)-1-methyl-2-phenyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
Chang, Ming-Jen; Tsai, Hsing-Yang; Fang, Tzu-Chien; Luo, Ming-Hui; Chen, Kew-Yu; Acta Crystallographica Section E 68 (2012) o902–o903; doi:10.1107/S1600536812007921

data_2234082
_publ_section_title
;
 (<i>Z</i>)-4-(2-Hydroxybenzylidene)-1-methyl-2-phenyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           ZS2183
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o902
_journal_page_last               o903
_journal_paper_doi               10.1107/S1600536812007921
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H14 N2 O2'
_chemical_formula_moiety         'C17 H14 N2 O2'
_chemical_formula_sum            'C17 H14 N2 O2'
_chemical_formula_weight         278.30
_chemical_name_systematic
;
(<i>Z</i>)-4-(2-Hydroxybenzylidene)-1-methyl-2-phenyl-1<i>H</i>-
imidazol-5(4<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
_audit_creation_method           SHELXL97
_cell_angle_alpha                72.086(2)
_cell_angle_beta                 79.301(2)
_cell_angle_gamma                70.500(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7843(4)
_cell_length_b                   9.8972(3)
_cell_length_c                   15.4313(6)
_cell_measurement_reflns_used    3314
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     1334.57(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20392
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.8891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.358
_refine_ls_extinction_coef       0.037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                2273
_reflns_number_total             4699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2183.cif
_cod_data_source_block           I
_cod_database_code               2234082
_cod_database_fobs_code          2234082