2-Cyanoimino-5,5-diphenyl-4-imidazolinone Monohydrate
Dupont, L.; Masereel, B.; Lambert, D.; Scriba, G.; Acta Crystallographica Section C 51 (1995) 1901–1903; doi:10.1107/S0108270195001661

data_2003943
_publ_contact_author
;
           Dr L. Dupont
           Unit\'e de Cristallographie
           Institut de Physique B5
           Universit\'e de Li\`ege au Sart Tilman
           B-4000 Li\`ege (Belgium)
;
_publ_section_title
;
 2-Cyanoimino-5,5-diphenyl-4-imidazolinone Monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1901
_journal_page_last               1903
_journal_paper_doi               10.1107/S0108270195001661
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Laboratory of Medicinal Chemistry, Li\`ege'
_chemical_formula_moiety         'C16 H12 N4 O, H2 O'
_chemical_formula_sum            'C16 H14 N4 O2'
_chemical_formula_weight         294.31
_chemical_name_systematic
;
 2-Cyanoimino-5,5-diphenyl-4-imidazolinone Monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.448(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.576(2)
_cell_length_b                   10.6933(7)
_cell_length_c                   11.582(2)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.99
_cell_measurement_theta_min      34.12
_cell_volume                     1405.2(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Siemens AED 4-circle diffractometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2123
_diffrn_reflns_theta_max         58.94
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.8353
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   'semi-empirical, \y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.126
_refine_ls_extinction_coef       0.0142(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.192
_refine_ls_hydrogen_treatment
;H atoms constrained (included as riding atoms) except H(water)
atoms (kept fixed)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.192
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_obs          0.0347
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0553P)^2^ + 0.2671P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1063
_refine_ls_wR_factor_obs         0.1025
_reflns_number_observed          1562
_reflns_number_total             2012
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1170.cif
_cod_data_source_block           sm0152
_cod_original_cell_volume        1405.1(3)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003943
_cod_database_fobs_code          2003943