5-Chloro-4'-ethyl-3<i>H</i>-spiro[1,3-benzothiazole-2,1'-cyclohexane]
Akkurt, Mehmet; Cihan-Üstündağ, Gökçe; Çapan, Gültaze; Türktekin-Çelikesir, Sevim; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 68 (2012) o1466–; doi:10.1107/S1600536812016479

data_2234669
_publ_section_title
;
 5-Chloro-4'-ethyl-3<i>H</i>-spiro[1,3-benzothiazole-2,1'-cyclohexane]
;
_journal_coeditor_code           HG5210
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1466
_journal_paper_doi               10.1107/S1600536812016479
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H18 Cl N S'
_chemical_formula_moiety         'C14 H18 Cl N S'
_chemical_formula_sum            'C14 H18 Cl N S'
_chemical_formula_weight         267.81
_chemical_name_systematic
;
5-Chloro-4'-ethyl-3<i>H</i>-spiro[1,3-benzothiazole-2,1'-cyclohexane]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.989(3)
_cell_length_b                   11.163(4)
_cell_length_c                   13.722(4)
_cell_measurement_reflns_used    859
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3.5
_cell_volume                     1376.9(8)
_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    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7077
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.351
_refine_ls_abs_structure_details 'Flack (1983), 1320 Freidel pairs'
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0397P)^2^+0.2606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                2724
_reflns_number_total             3203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5210.cif
_cod_data_source_block           I
_cod_database_code               2234669
_cod_database_fobs_code          2234669