(2<i>E</i>)-2-(5-Bromo-2-hydroxy-3-methoxybenzylidene)-<i>N</i>-cyclohexylhydrazinecarbothioamide
Jacob, Jinsa Mary; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 68 (2012) o836–o837; doi:10.1107/S1600536812007039

data_2233795
_publ_section_title
;
 (2<i>E</i>)-2-(5-Bromo-2-hydroxy-3-methoxybenzylidene)-<i>N</i>-cyclohexylhydrazinecarbothioamide
;
_journal_coeditor_code           FJ2514
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o836
_journal_page_last               o837
_journal_paper_doi               10.1107/S1600536812007039
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H20 Br N3 O2 S'
_chemical_formula_moiety         'C15 H20 Br N3 O2 S'
_chemical_formula_sum            'C15 H20 Br N3 O2 S'
_chemical_formula_weight         386.31
_chemical_name_systematic
;
(2<i>E</i>)-2-(5-Bromo-2-hydroxy-3-methoxybenzylidene)-<i>N</i>-
cyclohexylhydrazinecarbothioamide
;
_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
_cell_angle_alpha                75.194(4)
_cell_angle_beta                 86.493(3)
_cell_angle_gamma                83.489(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7883(4)
_cell_length_b                   11.4120(10)
_cell_length_c                   13.1312(12)
_cell_measurement_reflns_used    6391
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.885
_cell_measurement_theta_min      2.741
_cell_volume                     832.72(12)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12149
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_T_max  0.5622
_exptl_absorpt_correction_T_min  0.5089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.413
_refine_ls_extinction_coef       0.0142(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+0.6265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                2521
_reflns_number_total             2923
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2514.cif
_cod_data_source_block           I
_cod_database_code               2233795
_cod_database_fobs_code          2233795