Crystal structure of 1,3-diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene 2,2-dioxide
Kotha, Sambasivarao; Gunta, Rama; Acta Crystallographica Section E 70 (2014) o1163–o1164; doi:10.1107/S1600536814022053

data_2240076
_publ_section_title
;
 Crystal structure of
 1,3-diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene
 2,2-dioxide
;
_journal_coeditor_code           LD2131
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1163
_journal_page_last               o1164
_journal_paper_doi               10.1107/S1600536814022053
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H20 O2 S'
_chemical_formula_moiety         'C15 H20 O2 S'
_chemical_formula_sum            'C15 H20 O2 S'
_chemical_formula_weight         264.37
_chemical_melting_point_gt       349.15
_chemical_melting_point_lt       348.15
_chemical_name_systematic
;
1,3-Diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene
2,2-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.069(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4412(17)
_cell_length_b                   8.8472(13)
_cell_length_c                   12.738(2)
_cell_measurement_reflns_used    3728
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      3.20
_cell_volume                     1391.4(4)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2013)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2013)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2013)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20804
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0694
_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^)+(0.0388P)^2^+1.1426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                3231
_reflns_number_total             3702
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2131sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240076
_cod_database_fobs_code          2240076