Crystal structure of (<i>E</i>)-2-[3-(<i>tert</i>-butyl)-2-hydroxybenzylidene]-<i>N</i>-cyclohexylhydrazine-1-carbothioamide
Arafath, Md. Azharul; Kwong, Huey Chong; Adam, Farook; Razali, Mohd. R.; Acta Crystallographica Section E 74 (2018) 1460–1462; doi:10.1107/S2056989018013129

data_2242646
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-2-[3-(<i>tert</i>-butyl)-2-hydroxybenzylidene]-<i>N</i>-cyclohexylhydrazine-1-carbothioamide
;
_journal_coeditor_code           LD2145
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1460
_journal_page_last               1462
_journal_paper_doi               10.1107/S2056989018013129
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C18 H27 N3 O S'
_chemical_formula_moiety         'C18 H27 N3 O S'
_chemical_formula_sum            'C18 H27 N3 O S'
_chemical_formula_weight         333.48
_chemical_name_systematic
(<i>E</i>)-2-[3-(<i>tert</i>-Butyl)-2-hydroxybenzylidene]-<i>N</i>-cyclohexylhydrazine-1-carbothioamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.0320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4168(6)
_cell_length_b                   6.6070(3)
_cell_length_c                   20.5831(9)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.79
_cell_measurement_theta_min      2.43
_cell_volume                     1822.03(14)
_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>,
2006)
;
_computing_publication_material
;
SHELX2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELX2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39751
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.8793
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.287
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.8449P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                3819
_reflns_number_total             4195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ld2145sup1.cif
_cod_data_source_block           I
_cod_database_code               2242646
_cod_database_fobs_code          2242646
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              20778
_shelx_res_checksum              91998
_shelxl_version_number           20.13