4-Benzylidene-2-diethylamino-1-phenyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
Gui-Hua Li; Yang-Gen Hu; Acta Crystallographica Section E 62 (2006) o1691–o1693; doi:10.1107/S1600536806011548

data_2208995
_publ_section_title
;
 4-Benzylidene-2-diethylamino-1-phenyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           SJ2030
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1691
_journal_page_last               o1693
_journal_paper_doi               10.1107/S1600536806011548
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H21 N3 O'
_chemical_formula_moiety         'C20 H21 N3 O'
_chemical_formula_sum            'C20 H21 N3 O'
_chemical_formula_weight         319.40
_chemical_melting_point          397
_chemical_name_systematic
;
4-Benzylidene-2-diethylamino-1-phenyl-1H-imidazol-5(4H)-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8275(10)
_cell_length_b                   8.9784(5)
_cell_length_c                   20.9951(11)
_cell_measurement_reflns_used    7824
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      21.60
_cell_measurement_theta_min      2.22
_cell_volume                     3549.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28769
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.209
_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     243
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0794P)^2^+0.4215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                2667
_reflns_number_total             4072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2030.cif
_cod_data_source_block           I
_cod_database_code               2208995
_cod_database_fobs_code          2208995