Solving the Supply of Resveratrol Tetramers from Papua New Guinean Rainforest Anisoptera Species That Inhibit Bacterial Type III Secretion Systems.
Davis, Rohan A.; Beattie, Karren D.; Xu, Min; Yang, Xinzhou; Yin, Sheng; Holla, Harish; Healy, Peter C.; Sykes, Melissa; Shelper, Todd; Avery, Vicky M.; Elofsson, Mikael; Sundin, Charlotta; Quinn, Ronald J.; Journal of natural products 77 (2014) 2633–2640; doi:10.1021/np500433z

data_1518281
_publ_section_title
;
 Solving the Supply of Resveratrol Tetramers from Papua New Guinean
 Rainforest Anisoptera Species That Inhibit Bacterial Type III Secretion
 Systems.
;
_journal_issue                   12
_journal_name_full               'Journal of natural products'
_journal_page_first              2633
_journal_page_last               2640
_journal_paper_doi               10.1021/np500433z
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C66 H62 O12'
_chemical_formula_sum            'C66 H62 O12'
_chemical_formula_weight         1047.16
_chemical_name_common            'Vaticanol B permethyl analog'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 117.230(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5983(6)
_cell_length_b                   12.4215(3)
_cell_length_c                   16.8136(7)
_cell_measurement_reflns_used    8033
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.7498
_cell_measurement_theta_min      3.1742
_cell_volume                     2896.7(2)
_computing_cell_refinement       'CrysAlis Pro'
_computing_data_collection       'CrysAlis Pro(Oxford Diffraction, 2012)'
_computing_data_reduction        'CrysAlis Pro'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009), Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Oxford-Diffraction GEMINI S Ultra'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22650
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent, 2012),
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          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^)+(0.0867P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                3205
_reflns_number_total             6728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            np500433z_si_002.cif
_cod_data_source_block           4_1054rd15_AR-Q100561
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 1518281.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1518281