Crystal structure of 1-fluoro-1,3-dihydrobenzo[<i>c</i>]thiophene 2,2-dioxide
Zou, Ying; Qiu, Zibin; Tang, Renming; Yuan, Kaixu; Li, Ya; Acta Crystallographica Section E 71 (2015) o749–; doi:10.1107/S2056989015016357

data_2241140
_publ_section_title
;
 Crystal structure of 1-fluoro-1,3-dihydrobenzo[<i>c</i>]thiophene
 2,2-dioxide
;
_journal_coeditor_code           WM5205
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o749
_journal_paper_doi               10.1107/S2056989015016357
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C8 H7 F O2 S'
_chemical_formula_moiety         'C8 H7 F O2 S'
_chemical_formula_sum            'C8 H7 F O2 S'
_chemical_formula_weight         186.20
_chemical_name_systematic
;
1-Fluoro-1,3-dihydrobenzo[<i>c</i>]thiophene 2,2-dioxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.742(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7772(5)
_cell_length_b                   8.3886(6)
_cell_length_c                   16.8717(12)
_cell_measurement_reflns_used    1262
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.312
_cell_measurement_theta_min      5.32
_cell_volume                     805.86(11)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae,
2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6724
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.635
_diffrn_reflns_theta_min         5.320
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.375
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.4184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.976
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+0.3031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                1206
_reflns_number_total             1475
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_cod_database_fobs_code          2241140
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_checksum              34708
_shelx_res_checksum              81023
_shelxl_version_number           2.014