<i>N</i>-(3-Oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrrolo[1,2-<i>c</i>]imidazol-1-yl)-<i>N</i>'-phenyl-<i>N</i>-(2,4,6-trimethylphenyl)urea ethyl acetate solvate
Imhof, Wolfgang; Acta Crystallographica Section E 63 (2007) o4910–o4910; doi:10.1107/S1600536807060928

data_2216520
_publ_section_title
;<i>N</i>-(3-Oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrrolo[1,2-<i>c</i>]imidazol-1-yl)-<i>N</i>'-phenyl-<i>N</i>-(2,4,6-trimethylphenyl)urea
 ethyl acetate solvate
;
_journal_coeditor_code           HG2325
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4910
_journal_page_last               o4910
_journal_paper_doi               10.1107/S1600536807060928
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H26 N4 O2, C4 H8 O2'
_chemical_formula_moiety         'C28 H26 N4 O2, C4 H8 O2'
_chemical_formula_sum            'C32 H34 N4 O4'
_chemical_formula_weight         538.63
_chemical_name_systematic
;
2-(3-Oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrrolo[1,2-<i>c</i>]imidazol-1-yl)-
N-phenyl-2-(2,4,6-trimethylphenyl)acetamide ethyl acetate solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.907(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2289(11)
_cell_length_b                   11.0873(7)
_cell_length_c                   16.8630(8)
_cell_measurement_reflns_used    8455
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.25
_cell_volume                     2815.1(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega-scan, phi-scan'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8455
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       quader
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                3265
_reflns_number_total             4780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2325.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216520
_cod_database_fobs_code          2216520