1-Cyclohexyl-2-cyclohexylamino-5(4<i>H</i>)-imidazolone
Anulewicz, R.; Fiertek, D.; Izdebski, J.; Acta Crystallographica Section C 51 (1995) 541–543; doi:10.1107/S0108270194006529

data_2003271
_publ_section_title
;
 1-Cyclohexyl-2-cyclohexylamino-5(4<i>H</i>)-imidazolone
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              541
_journal_page_last               543
_journal_paper_doi               10.1107/S0108270194006529
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C15 H25 N3 O'
_chemical_formula_weight         263.38
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3* -2n'
_symmetry_space_group_name_H-M   'R 3 c :R'
_audit_creation_method           SHELXL
_cell_angle_alpha                116.66(2)
_cell_angle_beta                 116.66(2)
_cell_angle_gamma                116.66(2)
_cell_formula_units_Z            6
_cell_length_a                   17.158(2)
_cell_length_b                   17.158(2)
_cell_length_c                   17.158(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2344(4)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4024
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.281
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.04(48)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         -0.031
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0878P)^2^+0.0449P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1482
_refine_ls_wR_factor_obs         0.1148
_reflns_number_observed          1688
_reflns_number_total             2705
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1083.cif
_cod_data_source_block           imidazol
_cod_original_cell_volume        2344.1(5)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2003271