(<i>Z</i>)-1-(2-Hydroxyethyl)-4-(2-methoxybenzylidene)-2-methyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
Wu, Hongyi; Wang, Weihua; Walker, Jr, Edwin H.; Fronczek, Frank R.; Acta Crystallographica Section E 69 (2013) o604–o605; doi:10.1107/S1600536813007770

data_2237701
_publ_section_title
;
 (<i>Z</i>)-1-(2-Hydroxyethyl)-4-(2-methoxybenzylidene)-2-methyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           SJ5304
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o604
_journal_page_last               o605
_journal_paper_doi               10.1107/S1600536813007770
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H16 N2 O3'
_chemical_formula_moiety         'C14 H16 N2 O3'
_chemical_formula_sum            'C14 H16 N2 O3'
_chemical_formula_weight         260.29
_chemical_name_systematic
(<i>Z</i>)-1-(2-Hydroxyethyl)-4-(2-methoxybenzylidene)-2-methyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 93.625(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2188(5)
_cell_length_b                   7.2767(4)
_cell_length_c                   9.5620(5)
_cell_measurement_reflns_used    6251
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      37.65
_cell_measurement_theta_min      3.17
_cell_volume                     640.16(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9385
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.76
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.240
_refine_ls_abs_structure_details 'Flack (1983), 1605 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.9(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0603P)^2^+0.0209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                4720
_reflns_number_total             4943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5304.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237701
_cod_database_fobs_code          2237701