4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-methylbenzenesulfonate
Yang, Jian-Xin; Liu, Hong-Yan; Wang, Xiang-Hui; Acta Crystallographica Section E 68 (2012) o1191–; doi:10.1107/S1600536812012238

data_2234182
_publ_section_title
;
 4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-methylbenzenesulfonate
;
_journal_coeditor_code           FY2046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1191
_journal_paper_doi               10.1107/S1600536812012238
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H14 O5 S'
_chemical_formula_moiety         'C17 H14 O5 S'
_chemical_formula_sum            'C17 H14 O5 S'
_chemical_formula_weight         330.34
_chemical_name_systematic
;
4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl 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           SHELXL-97
_cell_angle_alpha                88.648(8)
_cell_angle_beta                 87.420(7)
_cell_angle_gamma                74.341(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5582(19)
_cell_length_b                   8.024(2)
_cell_length_c                   13.336(4)
_cell_measurement_reflns_used    2667
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.017
_cell_measurement_theta_min      2.637
_cell_volume                     777.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8968
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.474
_refine_ls_extinction_coef       0.0116(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0315P)^2^+0.1190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                3289
_reflns_number_total             4451
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2046.cif
_cod_data_source_block           I
_cod_original_cell_volume        777.9(3)
_cod_database_code               2234182
_cod_database_fobs_code          2234182