Endoplasmic Reticulum Stress Suppressive Compounds from the Edible Mushroom Mycoleptodonoides aitchisonii.
Choi, Jae-Hoon; Suzuki, Tomohiro; Okumura, Hiroshi; Noguchi, Keiichi; Kondo, Mitsuru; Nagai, Kaoru; Hirai, Hirofumi; Kawagishi, Hirokazu; Journal of natural products 77 (2014) 1729–1733; doi:10.1021/np500075m

data_1516799
_publ_section_title
;
 Endoplasmic Reticulum Stress Suppressive Compounds from the Edible
 Mushroom Mycoleptodonoides aitchisonii.
;
_journal_issue                   7
_journal_name_full               'Journal of natural products'
_journal_page_first              1729
_journal_page_last               1733
_journal_paper_doi               10.1021/np500075m
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H25 Br3 O6'
_chemical_formula_sum            'C32 H25 Br3 O6'
_chemical_formula_weight         745.26
_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                90.0000
_cell_angle_beta                 93.694(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.899(3)
_cell_length_b                   5.6970(11)
_cell_length_c                   17.092(5)
_cell_measurement_reflns_used    3889
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.27
_cell_measurement_theta_min      2.68
_cell_volume                     1447.7(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23580
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.237
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.430
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3420 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.008(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7618
_refine_ls_number_restraints     74
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                5104
_reflns_number_total             7620
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            np500075m_si_002.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value 'AD' changed to 'ad'
according to
/usr/data/users/saulius/crontab/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516798--1516799.cif.
;
_cod_database_code               1516799