Alternariol 9-<i>O</i>-methyl ether dimethyl sulfoxide monosolvate
Dasari, Sreekanth; Miller, Kristin I.; Kalaitzis, John A.; Bhadbhade, Mohan; Neilan, Brett A.; Acta Crystallographica Section E 69 (2013) o872–o873; doi:10.1107/S1600536813012294

data_2237826
_publ_section_title
;
 Alternariol 9-<i>O</i>-methyl ether dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           FY2088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o872
_journal_page_last               o873
_journal_paper_doi               10.1107/S1600536813012294
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H12 O5, C2 H6 O S'
_chemical_formula_moiety         'C15 H12 O5, C2 H6 O S'
_chemical_formula_sum            'C17 H18 O6 S'
_chemical_formula_weight         350.37
_chemical_name_common
;
Alternariol 9-<i>O</i>-methyl ether dimethyl sulfoxide monosolvate
;
_chemical_name_systematic
;
3,7-Dihydroxy-9-methoxy-1-methyl-6<i>H</i>-benzo[<i>c</i>]chromen-6-one
dimethylsulfoxide monosolvate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 126.815(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8906(8)
_cell_length_b                   6.8391(3)
_cell_length_c                   15.3542(8)
_cell_measurement_reflns_used    4872
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.585
_cell_measurement_theta_min      2.694
_cell_volume                     1588.08(14)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL-Plus</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7177
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1524
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0550P)^2^+0.9734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                1382
_reflns_number_total             1524
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2088.cif
_cod_data_source_block           I
_cod_original_cell_volume        1588.08(13)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2237826
_cod_database_fobs_code          2237826