(3a<i>R</i>,6<i>R</i>)-3,3,6-Trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazole-2-carbothioamide
N'Ait Ousidi, Abdellah; Ait Itto, My Youssef; Auhmani, Aziz; Riahi, Abdelkhalek; Chevreux, Sylviane; Berraho, Moha; IUCrData 1 (2016) x160573–; doi:10.1107/S2414314616005733

data_1543085
_publ_section_title
;
 (3a<i>R</i>,6<i>R</i>)-3,3,6-Trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazole-2-carbothioamide
;
_journal_coeditor_code           SU4023
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160573
_journal_paper_doi               10.1107/S2414314616005733
_journal_volume                  1
_journal_year                    2016
_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
(3a<i>R</i>,6<i>R</i>)-3,3,6-Trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazole-2-carbothioamide
_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   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                   7.957(5)
_cell_length_b                   10.796(5)
_cell_length_c                   13.673(5)
_cell_measurement_reflns_used    17550
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.9
_cell_measurement_theta_min      5.2
_cell_volume                     1174.6(10)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_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 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17550
_diffrn_reflns_theta_full        72.21
_diffrn_reflns_theta_max         72.21
_diffrn_reflns_theta_min         5.22
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.167
_refine_ls_abs_structure_details
;
Parsons <i>et al.</i> (2013), 972 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.028(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0309P)^2^+0.2126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                2270
_reflns_number_total             2315
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            su4023sup1.cif
_cod_data_source_block           I
_cod_database_code               1543085
_cod_database_fobs_code          1543085