4-Formyl-2-methoxyphenyl 4-methylbenzenesulfonate
Chen, Xin; Yu, Ming; Acta Crystallographica Section E 62 (2006) o5775–o5776; doi:10.1107/S1600536806049221

data_2211268
_publ_section_title
;
 4-Formyl-2-methoxyphenyl 4-methylbenzenesulfonate
;
_journal_coeditor_code           AT2161
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5775
_journal_page_last               o5776
_journal_paper_doi               10.1107/S1600536806049221
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H14 O5 S'
_chemical_formula_moiety         'C15 H14 O5 S'
_chemical_formula_sum            'C15 H14 O5 S'
_chemical_formula_weight         306.33
_chemical_name_systematic
;
4-Formyl-2-methoxyphenyl 4-methylbenzenesulfonate
;
_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                95.956(15)
_cell_angle_beta                 99.931(14)
_cell_angle_gamma                102.640(13)
_cell_formula_units_Z            2
_cell_length_a                   7.787(7)
_cell_length_b                   8.750(7)
_cell_length_c                   11.083(10)
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.74
_cell_volume                     717.9(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3658
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.126P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                1792
_reflns_number_total             2516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2161.cif
_cod_data_source_block           I
_cod_database_code               2211268
_cod_database_fobs_code          2211268