2-[(<i>E</i>)-(2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexylidene]-<i>N</i>-methylhydrazine-1-carbothioamide
de Oliveira, Adriano Bof; Beck, Johannes; Daniels, Jörg; de Farias, Renan Lira; IUCrData 1 (2016) x160459–; doi:10.1107/S2414314616004594

data_1542979
_publ_section_title
;
 2-[(<i>E</i>)-(2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexylidene]-<i>N</i>-methylhydrazine-1-carbothioamide
;
_journal_coeditor_code           BX4002
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160459
_journal_paper_doi               10.1107/S2414314616004594
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C12 H23 N3 S1'
_chemical_formula_moiety         'C12 H23 N3 S1'
_chemical_formula_sum            'C12 H23 N3 S'
_chemical_formula_weight         241.39
_chemical_name_common            Menthone-4-methylthiosemicarbazone
_chemical_name_systematic
2-[(<i>E</i>)-(2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexylidene]-<i>N</i>-methylhydrazine-1-carbothioamide
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 95.030(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5579(5)
_cell_length_b                   9.9279(4)
_cell_length_c                   12.5271(5)
_cell_measurement_reflns_used    80422
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1431.89(10)
_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
;
<i>publCIF</i> (Westrip, 2010) and <i>enCIFer</i> (Allen <i>et al.</i>,
2004)
;
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23116
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.8572
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(Alcock, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.365
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1954 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6380
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0456P)^2^+0.1712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                5069
_reflns_number_total             6380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bx4002sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1431.90(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H23 N3 S1'
_cod_database_code               1542979
_cod_database_fobs_code          1542979