Sporothriolide-Related Compounds from the Fungus Hypoxylon monticulosum CLL-205 Isolated from a Sphaerocladina Sponge from the Tahiti Coast.
Leman-Loubière, Charlotte; Le Goff, Géraldine; Retailleau, Pascal; Debitus, Cécile; Ouazzani, Jamal; Journal of natural products 80 (2017) 2850–2854; doi:10.1021/acs.jnatprod.7b00714

data_1547725
_publ_section_title
;
 Sporothriolide-Related Compounds from the Fungus Hypoxylon monticulosum
 CLL-205 Isolated from a Sphaerocladina Sponge from the Tahiti Coast.
;
_journal_issue                   10
_journal_name_full               'Journal of natural products'
_journal_page_first              2850
_journal_page_last               2854
_journal_paper_doi               10.1021/acs.jnatprod.7b00714
_journal_volume                  80
_journal_year                    2017
_chemical_absolute_configuration ad
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_cell_measurement_reflns_used    1113
_cell_measurement_temperature    193(2)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
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_diffrn_detector                 'Rigaku Rapid2 IP'
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;
Crystal Goniometer Chi-partial
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_diffrn_measurement_device_type
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Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15002
_diffrn_reflns_point_group_measured_fraction_full 0.949
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;
 Reqab, (Higashi, 1998)
;
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_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 595 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.27(19)
_refine_ls_extinction_coef       0.0067(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1318P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2592
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                2164
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np7b00714_si_002.cif
_cod_data_source_block           cll205g_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1547725.cif.
;
_cod_original_formula_sum        'C27.60 H43 O6.90'
_cod_database_code               1547725
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_shelx_fab_checksum              51297