Crystal structure of 2-[(3a<i>S</i>,6<i>R</i>)-3,3,6-trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazol-2-yl]thiazol-4(5<i>H</i>)-one
Ousidi, Abdellah N'ait; Itto, My Youssef Ait; Auhmani, Aziz; Riahi, Abdelkhalek; Daran, Jean-Claude; Abdelwahed, Auhmani; Acta Crystallographica Section E 72 (2016) 334–336; doi:10.1107/S2056989016002498

data_2241555
_publ_section_title
;
 Crystal structure of
 2-[(3a<i>S</i>,6<i>R</i>)-3,3,6-trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazol-2-yl]thiazol-4(5<i>H</i>)-one
;
_journal_coeditor_code           SU5277
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              334
_journal_page_last               336
_journal_paper_doi               10.1107/S2056989016002498
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C13 H19 N3 O S'
_chemical_formula_moiety         'C13 H19 N3 O S'
_chemical_formula_sum            'C13 H19 N3 O S'
_chemical_formula_weight         265.37
_chemical_name_systematic
2-[(3a<i>S</i>,6<i>R</i>)-3,3,6-Trimethyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazol-2-yl]thiazol-4(5<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 110.203(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5519(2)
_cell_length_b                   18.9335(4)
_cell_length_c                   8.9165(3)
_cell_measurement_reflns_used    5859
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.1980
_cell_measurement_theta_min      3.5500
_cell_volume                     1354.91(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
2012)
and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15302
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.469
_diffrn_reflns_theta_min         3.249
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.187
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2349 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.1555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                5674
_reflns_number_total             6147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5277sup1.cif
_cod_data_source_block           I
_cod_database_code               2241555
_cod_database_fobs_code          2241555
_shelx_hkl_checksum              78638
_shelx_res_checksum              48777
_shelxl_version_number           2014/6