Crystal structures and Hirshfeld surfaces of two 1,3-benzoxathiol-2-one derivatives
de Chazin, Eliza; de Sanches, Paola; Vasconcelos, Thatyana R. A.; Gomes, Claudia R. B.; Wardell, James L.; Harrison, William T. A.; Acta Crystallographica Section E 74 (2018) 78–82; doi:10.1107/S2056989017018072

data_2242335
_publ_section_title
;
 Crystal structures and Hirshfeld surfaces of two 1,3-benzoxathiol-2-one
 derivatives
;
_journal_coeditor_code           NK2242
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              78
_journal_page_last               82
_journal_paper_doi               10.1107/S2056989017018072
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C9 H6 O4 S'
_chemical_formula_moiety         'C9 H6 O4 S'
_chemical_formula_sum            'C9 H6 O4 S'
_chemical_formula_weight         210.20
_chemical_name_systematic
;
2-Oxo-1,3-benzoxathiol-6-yl acetate
;
_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           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.045(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6232(5)
_cell_length_b                   14.5650(14)
_cell_length_c                   10.8572(11)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     884.28(15)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
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publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11487
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.348
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>FS_ABSCOR</i>; Rigaku, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.3280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                1903
_reflns_number_total             2028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nk2242sup1.cif
_cod_data_source_block           II
_cod_database_code               2242335
_cod_database_fobs_code          2242335
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              28609
_shelx_res_checksum              49481