Neoaustin: a meroterpene produced by <i>Penicillium sp</i>.
Zukerman-Schpector, Julio; Maganhi, Stella H.; Fill, Taicia Pacheco; Rodrigues-Fo, Edson; Caracelli, Ignez; Acta Crystallographica Section E 65 (2009) o612–; doi:10.1107/S1600536809006618

data_2221212
_publ_section_title
;
 Neoaustin: a meroterpene produced by <i>Penicillium sp</i>.
;
_journal_coeditor_code           TK2374
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o612
_journal_paper_doi               10.1107/S1600536809006618
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H30 O6'
_chemical_formula_moiety         'C25 H30 O6'
_chemical_formula_sum            'C25 H30 O6'
_chemical_formula_weight         426.49
_chemical_name_common            Neoaustin
_chemical_name_systematic
;
(1'<i>S</i>,2'<i>R</i>,3<i>S</i>,7'<i>R</i>,9'<i>S</i>,11'<i>S</i>,
12'<i>R</i>)-11'-hydroxy-2,2,2',9',12'-pentamethyl-6',15'-dimethylene-2,6-
dihydro-13'-oxaspiro[pyran-3,5'-tetracyclo[7.5.1.0^1,11^.0^2,7^]pentadecane]-
6,10',14'-trione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2152(4)
_cell_length_b                   13.2870(5)
_cell_length_c                   14.3914(7)
_cell_measurement_reflns_used    33851
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      0.998
_cell_volume                     2144.55(15)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2, COSMO and BIS (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEXII 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  0.048
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18157
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.039
_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^)+(0.0607P)^2^+0.3107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                2453
_reflns_number_total             2622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2374.cif
_cod_data_source_block           I
_cod_database_code               2221212
_cod_database_fobs_code          2221212