1-[(<i>E</i>)-4-Benzenesulfonyl-3-methyl-but-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
Li, Quan; Yan, Sheng-Jiao; Lin, Xin-Rong; Zhang, Cong-Hai; Lin, Jun; Acta Crystallographica Section E 63 (2007) o3998–; doi:10.1107/S1600536807043309

data_2215375
_publ_section_title
1-[(<i>E</i>)-4-Benzenesulfonyl-3-methyl-but-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3998
_journal_paper_doi               10.1107/S1600536807043309
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H28 O6 S'
_chemical_formula_moiety         'C22 H28 O6 S'
_chemical_formula_sum            'C22 H28 O6 S'
_chemical_formula_weight         420.50
_chemical_melting_point          350
_chemical_name_systematic
;
1-[(E)-4-Benzenesulfonyl-3-methyl-but-2-enyl]-2,3,4,5-
tetramethoxy-6-methylbenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8351(6)
_cell_length_b                   20.5513(14)
_cell_length_c                   10.9955(7)
_cell_measurement_reflns_used    5102
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.98
_cell_volume                     2166.9(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      184(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17680
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_correction_T_min  0.9451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0531P)^2^+1.2576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                3755
_reflns_number_total             5102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bt2497.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215375
_cod_database_fobs_code          2215375