<i>N</i>,<i>N</i>-Dicyclohexyl-4-nitrobenzamide
Saeed, Sohail; Rashid, Naghmana; Butcher, Ray J.; Öztürk Yildirim, Sema; Hussain, Rizwan; Acta Crystallographica Section E 68 (2012) o2762–; doi:10.1107/S1600536812035660

data_2236510
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dicyclohexyl-4-nitrobenzamide
;
_journal_coeditor_code           NG5286
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2762
_journal_paper_doi               10.1107/S1600536812035660
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H26 N2 O3'
_chemical_formula_moiety         'C19 H26 N2 O3'
_chemical_formula_sum            'C19 H26 N2 O3'
_chemical_formula_weight         330.42
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dicyclohexyl-4-nitrobenzamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.128(4)
_cell_angle_beta                 89.027(4)
_cell_angle_gamma                82.883(3)
_cell_formula_units_Z            4
_cell_length_a                   6.1874(3)
_cell_length_b                   10.7109(4)
_cell_length_c                   26.8188(11)
_cell_measurement_reflns_used    6557
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.3647
_cell_measurement_theta_min      3.3534
_cell_volume                     1731.97(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby 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    0.0352
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12453
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.55
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0797
_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^)+(0.1113P)^2^+3.0338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2394
_reflns_number_gt                6374
_reflns_number_total             6952
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5286.cif
_cod_data_source_block           I
_cod_database_code               2236510
_cod_database_fobs_code          2236510