(<i>E</i>)-2-(5-Chloro-2-hydroxybenzylidene)-<i>N</i>-cyclohexylhydrazine-1-carbothioamide
Arafath, Md. Azharul; Adam, Farook; Razali, Mohd. R.; IUCrData 2 (2017) x161997–; doi:10.1107/S2414314616019970

data_1545016
_publ_section_title
;
 (<i>E</i>)-2-(5-Chloro-2-hydroxybenzylidene)-<i>N</i>-cyclohexylhydrazine-1-carbothioamide
;
_journal_coeditor_code           SU4104
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x161997
_journal_paper_doi               10.1107/S2414314616019970
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C14 H18 Cl N3 O S'
_chemical_formula_moiety         'C14 H18 Cl N3 O S'
_chemical_formula_sum            'C14 H18 Cl N3 O S'
_chemical_formula_weight         311.82
_chemical_name_systematic
(<i>E</i>)-2-(5-Chloro-2-hydroxybenzylidene)-<i>N</i>-cyclohexylhydrazine-1-carbothioamide
_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                107.9815(9)
_cell_angle_beta                 91.3414(9)
_cell_angle_gamma                97.2061(9)
_cell_formula_units_Z            2
_cell_length_a                   5.99230(10)
_cell_length_b                   11.0704(2)
_cell_length_c                   12.1128(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.10
_cell_measurement_theta_min      2.19
_cell_volume                     756.60(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009), and publCIF
(Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30649
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.126
_diffrn_reflns_theta_min         1.771
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.8276
_exptl_absorpt_correction_T_min  0.7858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         4824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.4563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                4127
_reflns_number_total             4824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4104sup1.cif
_cod_data_source_block           I
_cod_database_code               1545016
_cod_database_fobs_code          1545016
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.939
_shelx_hkl_checksum              80782
_shelx_res_checksum              81327