Crystal structure of 7-chloro-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide, C~10~H~12~ClN~3~O~2~S
L. Dupont; B. Pirotte; P. de Tullio; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 353–354; doi:

data_8101782
_publ_section_title
;
Crystal structure of 7-chloro-3-isopropylamino-4H-1,2,4-benzothiadiazine 
1,1-dioxide, C~10~H~12~ClN~3~O~2~S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              353
_journal_page_last               354
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C10 H12 Cl N3 O2 S'
_chemical_formula_sum            'C10 H12 Cl N3 O2 S'
_chemical_formula_weight         273.74
_chemical_name_systematic
; 
 7-Chloro-3-isopropylamino-4H-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
; 
H atoms were placed at standard calculated positions, except atoms H(N4)
and N(11) which were obtained from difference map.
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.411(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8984(12)
_cell_length_b                   17.148(3)
_cell_length_c                   12.5058(19)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2
_cell_measurement_theta_min      27.5
_cell_volume                     1261.2(4)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1987)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1987)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe-Siemens AED 4'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2361
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         4.38
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.201
_exptl_absorpt_correction_T_max  0.5714
_exptl_absorpt_correction_T_min  0.2143
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'EMPIR (Stoe & Cie, 1987)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0027(3)
_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   0.809
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                1062
_reflns_number_total             2258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1536.cff
_cod_data_source_block           sm0197
_cod_original_cell_volume        1261.1(4)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8101782