Alternariol 9-<i>O</i>-methyl ether
Dasari, Sreekanth; Bhadbhade, Mohan; Neilan, Brett A.; Acta Crystallographica Section E 68 (2012) o1471–; doi:10.1107/S1600536812015000

data_2234666
_publ_section_title
;
 Alternariol 9-<i>O</i>-methyl ether
;
_journal_coeditor_code           HG5207
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1471
_journal_paper_doi               10.1107/S1600536812015000
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H12 O5'
_chemical_formula_moiety         'C15 H12 O5'
_chemical_formula_sum            'C15 H12 O5'
_chemical_formula_weight         272.25
_chemical_name_common
;
Alternariol 9-<i>O</i>-methyl ether
;
_chemical_name_systematic
;
3,7-dihydroxy-9-methoxy-1-methyl-6<i>H</i>-benzo[<i>c</i>]chromen-6-one
;
_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                105.296(5)
_cell_angle_beta                 105.174(4)
_cell_angle_gamma                101.430(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1819(7)
_cell_length_b                   8.9393(8)
_cell_length_c                   10.2511(10)
_cell_measurement_reflns_used    4112
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      29.612
_cell_measurement_theta_min      2.692
_cell_volume                     586.90(10)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7824
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0511P)^2^+0.1544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                1718
_reflns_number_total             2062
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5207.cif
_cod_data_source_block           I
_cod_database_code               2234666
_cod_database_fobs_code          2234666