Crystal structure of (<i>R</i>)-6'-bromo-3,3-dimethyl-3',4'-dihydro-2'<i>H</i>-spiro[cyclohexane-1,3'-1,2,4-benzothiadiazine] 1',1'-dioxide
Shinoj Kumar, P. P.; Suchetan, P. A.; Sreenivasa, S.; Naveen, S.; Lokanath, N. K.; Aruna Kumar, D. B.; Acta Crystallographica Section E 70 (2014) 359–361; doi:10.1107/S1600536814022417

data_2240089
_publ_section_title
;
 Crystal structure of
 (<i>R</i>)-6'-bromo-3,3-dimethyl-3',4'-dihydro-2'<i>H</i>-spiro[cyclohexane-1,3'-1,2,4-benzothiadiazine]
 1',1'-dioxide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              359
_journal_page_last               361
_journal_paper_doi               10.1107/S1600536814022417
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H19 Br N2 O2 S'
_chemical_formula_moiety         'C14 H19 Br N2 O2 S'
_chemical_formula_sum            'C14 H19 Br N2 O2 S'
_chemical_formula_weight         359.28
_chemical_melting_point          418
_chemical_name_systematic
;
(<i>R</i>)-6'-Bromo-3,3-dimethyl-3',4'-dihydro-2'<i>H</i>-spiro[cyclohexane-\
1,3'-1,2,4-benzothiadiazine] 1',1'-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 105.604(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4316(7)
_cell_length_b                   24.263(3)
_cell_length_c                   10.0829(13)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.6
_cell_measurement_theta_min      7.1
_cell_volume                     1515.4(3)
_computing_cell_refinement
;
APEX2 and SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11574
_diffrn_reflns_theta_full        64.62
_diffrn_reflns_theta_max         64.62
_diffrn_reflns_theta_min         7.13
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  5
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.014
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0494
_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^)+(0.1058P)^2^+0.1836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                1860
_reflns_number_total             2515
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2797sup1.cf
_cod_data_source_block           1
_cod_original_cell_volume        1515.5(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240089
_cod_database_fobs_code          2240089