Crystal structure of 5-(1,3-dithian-2-yl)-2<i>H</i>-1,3-benzodioxole
Zukerman-Schpector, Julio; Caracelli, Ignez; Stefani, Hélio A.; Gozhina, Olga; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) o167–o168; doi:10.1107/S2056989015002455

data_2240423
_publ_section_title
;
 Crystal structure of 5-(1,3-dithian-2-yl)-2<i>H</i>-1,3-benzodioxole
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o167
_journal_page_last               o168
_journal_paper_doi               10.1107/S2056989015002455
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H12 O2 S2'
_chemical_formula_moiety         'C11 H12 O2 S2'
_chemical_formula_sum            'C11 H12 O2 S2'
_chemical_formula_weight         240.33
_chemical_name_systematic
;
5-(1,3-Dithian-2-yl)-2<i>H</i>-1,3-benzodioxole
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.2750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4765(3)
_cell_length_b                   17.5504(4)
_cell_length_c                   11.6397(2)
_cell_measurement_reflns_used    9068
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.94
_cell_volume                     2272.05(9)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMOL</i> (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
<i>MarvinSketch</i> (ChemAxon, 2010) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.395
_diffrn_reflns_theta_min         1.831
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.586
_exptl_crystal_size_mid          0.395
_exptl_crystal_size_min          0.258
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0459P)^2^+0.9363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3759
_reflns_number_total             4164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7361sup1.cif
_cod_data_source_block           I
_cod_database_code               2240423
_cod_database_fobs_code          2240423
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.894
_shelx_hkl_checksum              95253
_shelx_res_checksum              44559