Malettinins B-D: new polyketide metabolites from an unidentified fungal colonist of Hypoxylon Stromata (NRRL 29110).
Angawi, Rihab F.; Swenson, Dale C.; Gloer, James B.; Wicklow, Donald T.; Journal of natural products 68 (2005) 212–216; doi:10.1021/np049625r

data_1506443
_publ_contact_author             'Dale Swenson'
_publ_section_title
;
 Malettinins B-D: new polyketide metabolites from an unidentified fungal
 colonist of Hypoxylon Stromata (NRRL 29110).
;
_journal_issue                   2
_journal_name_full               'Journal of natural products'
_journal_page_first              212
_journal_page_last               216
_journal_paper_doi               10.1021/np049625r
_journal_volume                  68
_journal_year                    2005
_chemical_formula_moiety         'C16 H16 O7'
_chemical_formula_sum            'C16 H16 O7'
_chemical_formula_weight         320.29
_chemical_melting_point          472.0(10)
_chemical_name_common            ' malettinin D '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.525(7)
_cell_length_b                   7.740(2)
_cell_length_c                   12.559(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      11.8
_cell_volume                     1507.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5628
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        <0
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_preparation       '35% acetonitrile and water'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.4748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                2085
_reflns_number_total             2641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np049625rsi20041119_060408.cif
_cod_data_source_block           glo02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '471-473' was changed to '472.0(10)'
- the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1507.7(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1506443