Crystal structure of <i>N</i>-[(naphthalen-1-yl)carbamothioyl]cyclohexanecarboxamide
Vimala, G.; Haribabu, J.; Aishwarya, S.; Karvembu, R.; SubbiahPandi, A.; Acta Crystallographica Section E 71 (2015) o508–o509; doi:10.1107/S2056989015011950

data_2240882
_publ_section_title
;
 Crystal structure of
 <i>N</i>-[(naphthalen-1-yl)carbamothioyl]cyclohexanecarboxamide
;
_journal_coeditor_code           HB7448
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o508
_journal_page_last               o509
_journal_paper_doi               10.1107/S2056989015011950
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H20 N2 O S'
_chemical_formula_moiety         'C18 H20 N2 O S'
_chemical_formula_sum            'C18 H20 N2 O S'
_chemical_formula_weight         312.42
_chemical_name_systematic
;
<i>N</i>-[(Naphthalen-1-yl)carbamothioyl]cyclohexanecarboxamide
;
_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                110.873(3)
_cell_angle_beta                 100.660(3)
_cell_angle_gamma                104.022(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0464(5)
_cell_length_b                   11.0379(5)
_cell_length_c                   12.4151(8)
_cell_measurement_reflns_used    1930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.10
_cell_volume                     835.24(9)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14064
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.9342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         2945
_refine_ls_number_restraints     1056
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+1.1049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.2194
_reflns_number_gt                1930
_reflns_number_total             2945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7448sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2240882
_cod_database_fobs_code          2240882