1-(1-Cyanocyclohexyl)-1-hydroxy-3-phenylurea
Frydenvang, Karla; Larsen, Ingrid Kjøller; Acta Crystallographica Section C 53 (1997) 1091–1093; doi:10.1107/S0108270197004617

data_2006433
_publ_section_title
;
 1-(1-Cyanocyclohexyl)-1-hydroxy-3-phenylurea
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1091
_journal_page_last               1093
_journal_paper_doi               10.1107/S0108270197004617
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C14 H17 N3 O2'
_chemical_formula_sum            'C14 H17 N3 O2'
_chemical_formula_weight         259.31
_chemical_melting_point          .411E-305
_chemical_name_systematic        ' 1-(1-Cyanocyclohexyl)-1-hydroxy-3-phenylurea'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                95.559(5)
_cell_angle_beta                 90.617(5)
_cell_angle_gamma                97.323(5)
_cell_formula_units_Z            4
_cell_length_a                   10.0301(6)
_cell_length_b                   11.7403(7)
_cell_length_c                   11.7660(7)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      41.85
_cell_measurement_theta_min      31.76
_cell_volume                     1367.38(14)
_computing_data_reduction        'DREADD (Blessing, 1987, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12186
_diffrn_reflns_theta_max         74.90
_diffrn_reflns_theta_min         3.78
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.973
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0727P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1171
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                3818
_reflns_number_total             5644
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1102.cif
_cod_data_source_block           zinn
_cod_original_cell_volume        1367.40(10)
_cod_database_code               2006433