(2<i>E</i>)-<i>N</i>-Methyl-2-[1-(4-methylcyclohex-3-en-1-yl)ethylidene]hydrazinecarbothioamide
Fawzi, Mourad; Auhmani, Aziz; Ait Itto, Moulay Youssef; Riahi, Abdelkhalek; Chevreux, Sylviane; Ketatni, El Mostafa; IUCrData 2 (2017) x170513–; doi:10.1107/S2414314617005132

data_1546732
_publ_section_title
;
 (2<i>E</i>)-<i>N</i>-Methyl-2-[1-(4-methylcyclohex-3-en-1-yl)ethylidene]hydrazinecarbothioamide
;
_journal_coeditor_code           SJ4102
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170513
_journal_paper_doi               10.1107/S2414314617005132
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C11 H19 N3 S'
_chemical_formula_moiety         'C11 H19 N3 S'
_chemical_formula_sum            'C11 H19 N3 S'
_chemical_formula_weight         225.35
_chemical_name_systematic
(2<i>E</i>)-<i>N</i>-Methyl-2-[1-(4-methylcyclohex-3-en-1-yl)ethylidene]hydrazinecarbothioamide
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.2974(4)
_cell_length_b                   13.7295(4)
_cell_length_c                   14.8952(5)
_cell_measurement_reflns_used    5139
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.594
_cell_measurement_theta_min      4.379
_cell_volume                     2514.86(14)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker,2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg et al.,
2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 venture CMOS area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48702
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.594
_diffrn_reflns_theta_min         4.379
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.8575
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.309
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.065(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0308P)^2^+0.9302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                5028
_reflns_number_total             5139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4102sup1.cif
_cod_data_source_block           I
_cod_database_code               1546732
_cod_database_fobs_code          1546732
_shelx_hkl_checksum              13842
_shelx_res_checksum              41034