Crystal structure of 7-chloro-3-isopropoxy-4H-1,2,4-benzothiadiazine 1,1-dioxide monohydrate, C~10~H~11~ClN~2~O~3~S · H~2~O
Dupont, L.; Boverie, S.; Pirotte, B.; de Tullio, P.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 565–566; doi:

data_8101863
_publ_section_title
;
Crystal structure of 7-chloro-3-isopropoxy-4H-1,2,4-benzothiadiazine 
1,1-dioxide monohydrate, C~10~H~11~ClN~2~O~3~S &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              565
_journal_page_last               566
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C10 H11 Cl N2 O3 S , H2 O'
_chemical_formula_structural     'C10H13ClN2O4S &#x00B7; H2O'
_chemical_formula_sum            'C10 H13 Cl N2 O4 S'
_chemical_formula_weight         292.73
_chemical_name_systematic
; 
 7-chloro-3-isopropoxy-4H-1,2,4-benzothiadiazine 1,1-dioxide monohydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens
; 
H atoms were placed at standard calculated positions, except atom H(N4)
and H(water) which were obtained from difference map.
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.921(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6352(6)
_cell_length_b                   6.8145(7)
_cell_length_c                   12.2805(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.3
_cell_measurement_theta_min      37.6
_cell_volume                     1324.58(16)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe-Siemens AED4'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1361
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.78
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.131
_exptl_absorpt_correction_T_max  0.3704
_exptl_absorpt_correction_T_min  0.2523
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'EMPIR (Stoe & Cie)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0137(11)
_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   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0890P)^2^+0.2655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                1043
_reflns_number_total             1298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1643.cff
_cod_data_source_block           sm0199
_cod_original_sg_symbol_H-M      C12/m1
_cod_database_code               8101863