Crystal structure of (<i>E</i>)-<i>N</i>-cyclohexyl-2-(2-hydroxy-3-methylbenzylidene)hydrazine-1-carbothioamide
Arafath, Md. Azharul; Kwong, Huey Chong; Adam, Farook; Acta Crystallographica Section E 75 (2019) 1065–1068; doi:10.1107/S2056989019008946

data_2242995
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-<i>N</i>-cyclohexyl-2-(2-hydroxy-3-methylbenzylidene)hydrazine-1-carbothioamide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1065
_journal_page_last               1068
_journal_paper_doi               10.1107/S2056989019008946
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C15 H21 N3 O S'
_chemical_formula_moiety         'C15 H21 N3 O S'
_chemical_formula_sum            'C15 H21 N3 O S'
_chemical_formula_weight         291.41
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>-Cyclohexyl-2-(2-hydroxy-3-methylbenzylidene)hydrazine-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-2013
_cell_angle_alpha                74.526(2)
_cell_angle_beta                 68.2460(10)
_cell_angle_gamma                80.207(2)
_cell_formula_units_Z            4
_cell_length_a                   10.7799(11)
_cell_length_b                   10.9481(11)
_cell_length_c                   14.1895(15)
_cell_measurement_reflns_used    6929
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.21
_cell_volume                     1494.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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  0.0685
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50505
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.354
_diffrn_reflns_theta_min         1.585
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9345
_exptl_absorpt_correction_T_min  0.8728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         8135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0524P)^2^+0.3685P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                5805
_reflns_number_total             8135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5501sup1.cif
_cod_data_source_block           I
_cod_database_code               2242995
_cod_database_fobs_code          2242995
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              67069
_shelx_res_checksum              75805
_shelxl_version_number           20.13