Crystal structure of <i>N</i>-[(4-ethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
Vimala, G.; Haribabu, J.; Srividya, S.; Karvembu, R.; SubbiahPandi, A.; Acta Crystallographica Section E 71 (2015) o820–o821; doi:10.1107/S205698901501806X

data_2241190
_publ_section_title
;
 Crystal structure of
 <i>N</i>-[(4-ethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
;
_journal_coeditor_code           JJ2193
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o820
_journal_page_last               o821
_journal_paper_doi               10.1107/S205698901501806X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H22 N2 O2 S'
_chemical_formula_moiety         'C16 H22 N2 O2 S'
_chemical_formula_sum            'C16 H22 N2 O2 S'
_chemical_formula_weight         306.41
_chemical_name_systematic
;
<i>N</i>-[(4-Ethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                70.792(3)
_cell_angle_beta                 89.100(3)
_cell_angle_gamma                69.737(3)
_cell_formula_units_Z            4
_cell_length_a                   10.2273(7)
_cell_length_b                   12.0946(7)
_cell_length_c                   15.2099(10)
_cell_measurement_reflns_used    3444
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.295
_cell_volume                     1656.42(19)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35699
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.295
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5827
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+1.8566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                3444
_reflns_number_total             5827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2193sup1.cif
_cod_data_source_block           I
_cod_database_code               2241190
_cod_database_fobs_code          2241190
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              91979
_shelx_res_checksum              86067