4-Methyl-2-oxo-2,3-dihydro-1-benzopyran-7-yl benzenesulfonate
Yang, Shu-Ping; Wang, Da-Qi; Han, Li-Jun; Liu, Yu-Fen; Acta Crystallographica Section E 64 (2008) o2088–; doi:10.1107/S1600536808032005

data_2220027
_publ_section_title
;
 4-Methyl-2-oxo-2,3-dihydro-1-benzopyran-7-yl benzenesulfonate
;
_journal_coeditor_code           XU2456
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2088
_journal_paper_doi               10.1107/S1600536808032005
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H12 O5 S'
_chemical_formula_moiety         'C16 H12 O5 S'
_chemical_formula_sum            'C16 H12 O5 S'
_chemical_formula_weight         316.32
_chemical_melting_point          493
_chemical_name_common
;
4-Methyl-7-phenylsulfonyloxy-2<i>H</i>-1-benzopyran-2-one
;
_chemical_name_systematic
;
4-Methyl-2-oxo-2,3-dihydro-1-benzopyran-7-yl benzenesulfonate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.319(3)
_cell_length_b                   9.0865(12)
_cell_length_c                   13.7280(17)
_cell_measurement_reflns_used    1900
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.801
_cell_measurement_theta_min      2.406
_cell_volume                     2908.8(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART 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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11238
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.8920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0635P)^2^+1.4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                1340
_reflns_number_total             2557
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2456.cif
_cod_data_source_block           I
_cod_database_code               2220027
_cod_database_fobs_code          2220027