3-(Propan-2-yloxy)-1,2-benzothiazole 1,1-dioxide
Khan, Muneeb Hayat; Khan, Islam Ullah; Mughal, Shumaila Younas; Akkurt, Mehmet; Acta Crystallographica Section E 68 (2012) o507–; doi:10.1107/S1600536812002413

data_2233548
_publ_section_title
;
 3-(Propan-2-yloxy)-1,2-benzothiazole 1,1-dioxide
;
_journal_coeditor_code           LD2045
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o507
_journal_paper_doi               10.1107/S1600536812002413
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H11 N O3 S'
_chemical_formula_moiety         'C10 H11 N O3 S'
_chemical_formula_sum            'C10 H11 N O3 S'
_chemical_formula_weight         225.27
_chemical_name_systematic
;
3-(Propan-2-yloxy)-1,2-benzothiazole 1,1-dioxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.624(2)
_cell_angle_beta                 106.6940(10)
_cell_angle_gamma                114.8980(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1899(3)
_cell_length_b                   8.8361(4)
_cell_length_c                   8.9045(4)
_cell_measurement_reflns_used    4072
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.57
_cell_volume                     519.89(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999), PARST (Nardelli, 1983) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9516
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0509P)^2^+0.1198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                2090
_reflns_number_total             2560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2045.cif
_cod_data_source_block           I
_cod_database_code               2233548
_cod_database_fobs_code          2233548