<i>N</i>,<i>N</i>-Dicyclohexylcyclohexanecarboxamide
Saeed, Sohail; Rashid, Naghmana; Hussain, Rizwan; Jasinski, Jerry P.; Keeley, Amanda C.; Acta Crystallographica Section E 68 (2012) o2215–; doi:10.1107/S1600536812027766

data_2235651
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dicyclohexylcyclohexanecarboxamide
;
_journal_coeditor_code           TK5114
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2215
_journal_paper_doi               10.1107/S1600536812027766
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H33 N O'
_chemical_formula_moiety         'C19 H33 N O'
_chemical_formula_sum            'C19 H33 N O'
_chemical_formula_weight         291.46
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dicyclohexylcyclohexanecarboxamide
;
_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                 102.890(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8237(3)
_cell_length_b                   16.8736(5)
_cell_length_c                   10.8886(3)
_cell_measurement_reflns_used    5299
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.1369
_cell_measurement_theta_min      4.1617
_cell_volume                     1759.42(9)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_reduction        '<i>CrysAlis RED</i> (Agilent, 2012)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10594
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         71.28
_diffrn_reflns_theta_min         4.62
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.3063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                3023
_reflns_number_total             3369
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk5114.cif
_cod_data_source_block           I
_cod_original_cell_volume        1759.42(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235651
_cod_database_fobs_code          2235651