4-Allyl-2-methoxyphenyl 3,4-dichlorobenzenesulfonate
Ma, Ya-Tuan; Gao, Zhao-Feng; Liu, Qi-Chao; Jin, Gang; Gao, Jin-Ming; Acta Crystallographica Section E 67 (2011) o3082–; doi:10.1107/S1600536811044163

data_2232156
_publ_section_title
;
 4-Allyl-2-methoxyphenyl 3,4-dichlorobenzenesulfonate
;
_journal_coeditor_code           BH2390
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3082
_journal_paper_doi               10.1107/S1600536811044163
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H14 Cl2 O4 S'
_chemical_formula_moiety         'C16 H14 Cl2 O4 S'
_chemical_formula_sum            'C16 H14 Cl2 O4 S'
_chemical_formula_weight         373.23
_chemical_name_systematic
;
4-Allyl-2-methoxyphenyl 3,4-dichlorobenzenesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                83.369(2)
_cell_angle_beta                 76.1960(10)
_cell_angle_gamma                80.0380(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8694(8)
_cell_length_b                   9.7501(9)
_cell_length_c                   10.3796(11)
_cell_measurement_reflns_used    1336
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.714
_cell_measurement_theta_min      2.769
_cell_volume                     855.95(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4290
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.8604
_exptl_absorpt_correction_T_min  0.8008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.4401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                1762
_reflns_number_total             2967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2390.cif
_cod_data_source_block           I
_cod_database_code               2232156
_cod_database_fobs_code          2232156