<i>N</i>,<i>N</i>-Dicyclohexyl-3,5-dinitrobenzamide
Saeed, Sohail; Rashid, Naghmana; Butcher, Ray J.; Öztürk Yildirim, Sema; Hussain, Rizwan; Acta Crystallographica Section E 68 (2012) o2953–; doi:10.1107/S1600536812038500

data_2236523
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dicyclohexyl-3,5-dinitrobenzamide
;
_journal_coeditor_code           NK2179
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2953
_journal_paper_doi               10.1107/S1600536812038500
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H25 N3 O5'
_chemical_formula_moiety         'C19 H25 N3 O5'
_chemical_formula_sum            'C19 H25 N3 O5'
_chemical_formula_weight         375.42
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dicyclohexyl-3,5-dinitrobenzamide
;
_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                92.512(8)
_cell_angle_beta                 98.898(8)
_cell_angle_gamma                99.704(9)
_cell_formula_units_Z            2
_cell_length_a                   6.8187(7)
_cell_length_b                   9.7877(12)
_cell_length_c                   14.7423(12)
_cell_measurement_reflns_used    2277
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.2166
_cell_measurement_theta_min      3.0394
_cell_volume                     955.67(18)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6078
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.40
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Agilent, 2011), based on expressions derived from
Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       `needle-plate`
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0695P)^2^+0.0476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                3144
_reflns_number_total             3811
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2179.cif
_cod_data_source_block           I
_cod_original_cell_volume        955.67(17)
_cod_database_code               2236523
_cod_database_fobs_code          2236523