4-[Amino-(3-methyl-phen-yl)methyl-idene]-2-(3-methyl-phen-yl)-1H-imidazol-5(4H)-one ethanol hemisolvate.
Prabhuswamy, M.; Madan Kumar, S.; Muneer, C. P.; Shafi, P. M.; Lokanath, N. K.; Acta crystallographica. Section E, Structure reports online 69 (2013) o174–; doi:10.1107/S160053681205163X

data_2311124
_publ_section_title
;
 4-[Amino-(3-methyl-phen-yl)methyl-idene]-2-(3-methyl-phen-yl)-1H-imidazol-5(4H)-one
 ethanol hemisolvate.
;
_journal_coeditor_code           HB7015
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o174
_journal_paper_doi               10.1107/S160053681205163X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H17 N3 O, 0.5C2 H6 O'
_chemical_formula_moiety         'C18 H17 N3 O, 0.5(C2 H6 O)'
_chemical_formula_sum            'C19 H20 N3 O1.5'
_chemical_formula_weight         314.38
_chemical_name_systematic
;
4-[Amino(3-methylphenyl)methylidene]-2-(3-methylphenyl)-1<i>H</i>-imidazol-
5(4<i>H</i>)-one ethanol hemisolvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                87.451(8)
_cell_angle_beta                 78.869(9)
_cell_angle_gamma                80.241(9)
_cell_formula_units_Z            4
_cell_length_a                   8.227(4)
_cell_length_b                   13.505(7)
_cell_length_c                   16.044(8)
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    300
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      1.3
_cell_volume                     1723.6(15)
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16691
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0704
_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^)+(0.1503P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2268
_reflns_number_gt                4294
_reflns_number_total             6512
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7015sup1.cif
_cod_data_source_block           I
_cod_database_code               2311124