8-Formyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-methylbenzenesulfonate
Yuvaraj, H.; Gayathri, D.; Kalkhambkar, Rajesh G.; Kulkarni, Geeta M.; Bapset, Rajendra M.; Acta Crystallographica Section E 67 (2011) o1513–; doi:10.1107/S1600536811018927

data_2230371
_publ_section_title
;
 8-Formyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           IS2704
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1513
_journal_paper_doi               10.1107/S1600536811018927
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H14 O6 S'
_chemical_formula_moiety         'C18 H14 O6 S'
_chemical_formula_sum            'C18 H14 O6 S'
_chemical_formula_weight         358.35
_chemical_name_systematic
;
8-Formyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl 4-methylbenzenesulfonate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6174(7)
_cell_length_b                   7.2025(3)
_cell_length_c                   25.7706(10)
_cell_measurement_reflns_used    6552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.31
_cell_volume                     3270.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48911
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0672P)^2^+0.8242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                3095
_reflns_number_total             4234
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2704.cif
_cod_data_source_block           I
_cod_database_code               2230371
_cod_database_fobs_code          2230371