Phytochemical Profiling and Biological Testing of the Constituents of the Australian Plant <i>Haemodorum brevisepalum</i>.
Norman, Edward Owen; Hombsch, Stuart; Lever, James; Brkljača, Robert; White, Jonathan; Gasser, Robin B.; Taki, Aya C.; Urban, Sylvia; Journal of natural products 84 (2021) 2832–2844; doi:10.1021/acs.jnatprod.1c00509

data_1565515
_publ_section_title
;
 Phytochemical Profiling and Biological Testing of the Constituents of the
 Australian Plant <i>Haemodorum brevisepalum</i>.
;
_journal_issue                   11
_journal_name_full               'Journal of natural products'
_journal_page_first              2832
_journal_page_last               2844
_journal_paper_doi               10.1021/acs.jnatprod.1c00509
_journal_volume                  84
_journal_year                    2021
_chemical_formula_sum            'C20 H14 O4'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 90.85(3)
_cell_angle_gamma                90
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_cell_length_b                   17.338(4)
_cell_length_c                   17.021(3)
_cell_measurement_reflns_used    13580
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.1
_cell_volume                     1416.1(5)
_computing_cell_refinement       'XSD (Kabsch 1993)'
_computing_data_collection       'Bluice (McPhillips, 2002)'
_computing_data_reduction        'XSD (Kabsch 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Tetris Eiger 16M'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           Synchrotron
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_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.885
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_diffrn_reflns_number            12757
_diffrn_reflns_point_group_measured_fraction_full 0.885
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_diffrn_reflns_theta_max         30.330
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.190
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_exptl_crystal_colour            ORANGE
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_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
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_refine_ls_extinction_coef       0.084(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+1.0772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1419
_reflns_number_total             1752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np1c00509_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NONE' was changed
to 'none' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565515
_shelx_shelxl_version_number     2014/7
_chemical_operator_usercomment   'James Lever/ Sylvia Urban'
_shelx_res_checksum              64279
_shelx_hkl_checksum              41107