4'-<i>tert</i>-Butyl-5-chloro-3<i>H</i>-spiro[1,3-benzothiazole-2,1'-cyclohexane]
Akkurt, Mehmet; Cihan-Üstündağ, Gökçe; Çapan, Gültaze; Dağdemir, Yılmaz; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 68 (2012) o1542–; doi:10.1107/S1600536812017539

data_2234818
_publ_section_title
;
 4'-<i>tert</i>-Butyl-5-chloro-3<i>H</i>-spiro[1,3-benzothiazole-2,1'-cyclohexane]
;
_journal_coeditor_code           SU2411
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1542
_journal_paper_doi               10.1107/S1600536812017539
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H22 Cl N S'
_chemical_formula_moiety         'C16 H22 Cl N S'
_chemical_formula_sum            'C16 H22 Cl N S'
_chemical_formula_weight         295.87
_chemical_name_systematic
;
4'-<i>tert</i>-Butyl-5-chloro-3<i>H</i>-spiro[1,3-benzothiazole-2,1'-
cyclohexane]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.580(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2810(18)
_cell_length_b                   8.9830(8)
_cell_length_c                   11.8750(13)
_cell_measurement_reflns_used    776
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      3.25
_cell_volume                     1535.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14074
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3849
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.2285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                2330
_reflns_number_total             3849
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2411.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234818
_cod_database_fobs_code          2234818