5-Imino-1,4,4-triphenylimidazolidin-2-one: an Imidazolidine with an Exocyclic Imino Group
Kopf, J.; Heuer, J. R. P.; Schweim, H. G.; Acta Crystallographica Section C 51 (1995) 1583–1585; doi:10.1107/S0108270195002630

data_2003744
_publ_section_title
;
 5-Imino-1,4,4-triphenylimidazolidin-2-one: an Imidazolidine with an
 Exocyclic Imino Group
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1583
_journal_page_last               1585
_journal_paper_doi               10.1107/S0108270195002630
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C21 H17 N3 O'
_chemical_formula_weight         327.38
_chemical_melting_point          487.5(5)
_chemical_name_systematic
;
5-Imino-1,4,4-triphenylimidazolidin-2-one
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.759(1)
_cell_length_b                   10.027(1)
_cell_length_c                   14.000(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      48.5
_cell_measurement_theta_min      43.5
_cell_volume                     1791.1(3)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'CADSHEL (Kopf, 1987)'
_computing_molecular_graphics
;SHELXTL-Plus (Sheldrick, 1992); PLATON92 (Spek, 1992); ORTEPII (Johnson,
 1976)
;
_computing_publication_material  'CIF2TEX (Kopf, 1992a); FCF2FOC (Kopf, 1992b)'
_computing_structure_refinement
;SHELXTL-Plus (Sheldrick, 1992); PLATON92 (Spek, 1992); ORTEPII (Johnson,
 1976)
;
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1950
_diffrn_reflns_theta_max         76.5
_diffrn_reflns_theta_min         4.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'transparent blocks'
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.157
_refine_ls_abs_structure_details 'Flack (1983), \c = 0.1(3)'
_refine_ls_abs_structure_Flack   0.05(32)
_refine_ls_extinction_coef       0.0342(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.031
_refine_ls_hydrogen_treatment
'refall for H3 and H51, SHELXL93 riding model for all other H atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.030
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_obs          0.0328
_refine_ls_shift/esd_max         -0.177
_refine_ls_shift/esd_mean        0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.1610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0924
_refine_ls_wR_factor_obs         0.0919
_reflns_number_observed          1913
_reflns_number_total             1923
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1252.cif
_cod_data_source_block           jh77
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '487-488 K' was changed to '487.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.1610P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.1610P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P ca 21'
_cod_database_code               2003744