4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-methoxybenzenesulfonate
Sinha, Suman; Osman, Hasnah; Wahab, Habibah A.; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o3457–; doi:10.1107/S1600536811049476

data_2232743
_publ_section_title
;
 4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-methoxybenzenesulfonate
;
_journal_coeditor_code           HB6524
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3457
_journal_paper_doi               10.1107/S1600536811049476
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H14 O6 S'
_chemical_formula_moiety         'C17 H14 O6 S'
_chemical_formula_sum            'C17 H14 O6 S'
_chemical_formula_weight         346.34
_chemical_name_systematic
;
4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-methoxybenzenesulfonate
;
_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           SHELXL-97
_cell_angle_alpha                99.0490(10)
_cell_angle_beta                 90.2880(10)
_cell_angle_gamma                93.9450(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9801(3)
_cell_length_b                   9.2234(4)
_cell_length_c                   10.9682(5)
_cell_measurement_reflns_used    7512
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.82
_cell_measurement_theta_min      2.56
_cell_volume                     795.26(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21468
_diffrn_reflns_theta_full        33.06
_diffrn_reflns_theta_max         33.06
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.9134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max_lt       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^)+(0.0651P)^2^+0.1140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                4468
_reflns_number_total             5907
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6524.cif
_cod_data_source_block           I
_cod_database_code               2232743
_cod_database_fobs_code          2232743