Crystal structure of (<i>E</i>)-2-[(2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexylidene]hydrazine-1-carbothioamide
de Oliveira, Adriano Bof; Beck, Johannes; Daniels, Jörg; de Farias, Renan Lira; de Godoy Netto, Adelino Vieira; Acta Crystallographica Section E 70 (2014) o903–o904; doi:10.1107/S1600536814015980

data_2239891
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-2-[(2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexylidene]hydrazine-1-carbothioamide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o903
_journal_page_last               o904
_journal_paper_doi               10.1107/S1600536814015980
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H21 N3 S1'
_chemical_formula_moiety         'C11 H21 N3 S1'
_chemical_formula_sum            'C11 H21 N3 S'
_chemical_formula_weight         227.37
_chemical_name_common            '(-)-3-Menthone thiosemicarbazone'
_chemical_name_systematic
(<i>E</i>)-2-[(2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexylidene]hydrazine-1-carbothioamide
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.21390(10)
_cell_length_b                   11.6117(2)
_cell_length_c                   13.8820(2)
_cell_measurement_reflns_used    37558
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1324.03(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22998
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         22998
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.8901
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.190
_refine_ls_abs_structure_details 'Flack (1983), <b>???? Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0305P)^2^+0.1951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                2848
_reflns_number_total             3033
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2751sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C11 H21 N3 S1'
_cod_database_code               2239891
_cod_database_fobs_code          2239891