Crystal structure of 7-chloro-3-isopropylsulfanyl-4H-1,2,4-benzothiadiazine 1,1-dioxide, C~10~H~11~ClN~2~O~2~S~2~
L. Dupont; S. Boverie; P. de Tullio; B. Pirotte; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 467–468; doi:

data_8101828
_publ_section_title
;
Crystal structure of 7-chloro-3-isopropylsulfanyl-4H-1,2,4-benzothiadiazine 
1,1-dioxide, C~10~H~11~ClN~2~O~2~S~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              467
_journal_page_last               468
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C10 H11 Cl N2 O2 S2'
_chemical_formula_sum            'C10 H11 Cl N2 O2 S2'
_chemical_formula_weight         290.78
_chemical_name_systematic
; 
 7-Chloro-3-isopropylsulfanyl-4H-1,2,4-benzothiadiazine 1,1-dioxide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens
;   
H atoms were placed at standard calculated positions, except atom H(N4)
which was obtained from difference map.
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5908(5)
_cell_length_b                   12.0056(8)
_cell_length_c                   24.2133(13)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.4
_cell_measurement_theta_min      37.5
_cell_volume                     2497.3(3)
_computing_cell_refinement       'DIF4 (Stoe & Cie)'
_computing_data_collection       'DIF4 (Stoe & Cie)'
_computing_data_reduction        'REDU4 (Stoe & Cie)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe-Siemens AED'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2242
_diffrn_reflns_theta_full        68.05
_diffrn_reflns_theta_max         68.05
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.779
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'EMPIR (Stoe & Cie)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0576
_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^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                1463
_reflns_number_total             2242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1595.cff
_cod_data_source_block           sm0198
_cod_original_sg_symbol_H-M      Pcab
_cod_database_code               8101828