Isolation and structure elucidation of pentahydroxyscirpene, a trichothecene fusarium mycotoxin.
Fruhmann, Philipp; Mikula, Hannes; Wiesenberger, Gerlinde; Varga, Elisabeth; Lumpi, Daniel; Stöger, Berthold; Häubl, Georg; Lemmens, Marc; Berthiller, Franz; Krska, Rudolf; Adam, Gerhard; Hametner, Christian; Fröhlich, Johannes; Journal of natural products 77 (2014) 188–192; doi:10.1021/np4008365

data_1513367
_publ_section_title
;
 Isolation and structure elucidation of pentahydroxyscirpene, a
 trichothecene fusarium mycotoxin.
;
_journal_issue                   1
_journal_name_full               'Journal of natural products'
_journal_page_first              188
_journal_page_last               192
_journal_paper_doi               10.1021/np4008365
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_formula_sum            'C15 H24 O8'
_chemical_formula_weight         332.3
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8307(5)
_cell_length_b                   14.3712(11)
_cell_length_c                   15.2560(11)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.7
_cell_volume                     1497.61(19)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53675
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.4735
_exptl_crystal_description       fragment
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.83
_refine_ls_goodness_of_fit_ref   2.73
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    68
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4418
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0158
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                4053
_reflns_number_total             4418
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            np4008365_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     'P 2xab;2ybc;2zac'
_cod_database_code               1513367