Benzophenone Compounds, from a Marine-Derived Strain of the Fungus <i>Pestalotiopsis neglecta</i>, Inhibit Proliferation of Pancreatic Cancer Cells by Targeting the MEK/ERK Pathway.
Wang, Weihong; Park, Chanyoon; Oh, Eunseok; Sung, Youjung; Lee, Jusung; Park, Kyu-Hyung; Kang, Heonjoong; Journal of natural products 82 (2019) 3357–3365; doi:10.1021/acs.jnatprod.9b00646

data_1556573
_publ_section_title
;
 Benzophenone Compounds, from a Marine-Derived Strain of the Fungus
 <i>Pestalotiopsis neglecta</i>, Inhibit Proliferation of Pancreatic
 Cancer Cells by Targeting the MEK/ERK Pathway.
;
_journal_issue                   12
_journal_name_full               'Journal of natural products'
_journal_page_first              3357
_journal_page_last               3365
_journal_paper_doi               10.1021/acs.jnatprod.9b00646
_journal_volume                  82
_journal_year                    2019
_chemical_absolute_configuration ab
_chemical_formula_moiety         'C21 H21 Br O6'
_chemical_formula_sum            'C21 H21 Br O6'
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_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.80
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_cell_volume                     2019.39(10)
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       Block
_exptl_crystal_F_000             920
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1445 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.000(5)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.7486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0834
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_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3790
_reflns_number_total             5043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np9b00646_si_002.cif
_cod_data_source_block           1F9D0031A
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1556573.cif.
;
_cod_database_code               1556573
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.659
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_shelx_res_checksum              33967
_shelx_hkl_checksum              15470