Structure Reassignment of Echinosulfone A and the Echinosulfonic Acids A-D Supported by Single-Crystal X-ray Diffraction and Density Functional Theory Analysis.
Sala, Samuele; Nealon, Gareth L.; Sobolev, Alexandre N.; Fromont, Jane; Gomez, Oliver; Flematti, Gavin R.; Journal of natural products 83 (2020) 105–110; doi:10.1021/acs.jnatprod.9b00902

data_1557040
_publ_section_title
;
 Structure Reassignment of Echinosulfone A and the Echinosulfonic Acids
 A-D Supported by Single-Crystal X-ray Diffraction and Density Functional
 Theory Analysis.
;
_journal_issue                   1
_journal_name_full               'Journal of natural products'
_journal_page_first              105
_journal_page_last               110
_journal_paper_doi               10.1021/acs.jnatprod.9b00902
_journal_volume                  83
_journal_year                    2020
_chemical_formula_moiety         'C17 H10 Br2 N2 O'
_chemical_formula_sum            'C17 H10 Br2 N2 O'
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_cell_length_c                   17.4347(8)
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_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_diffrn_measurement_device       'four-circle diffractometer'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_32      0.0196477
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0630
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
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_exptl_crystal_size_mid          0.052
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2090
_reflns_number_total             2602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np9b00902_si_001.cif
_cod_data_source_block           ss_Cre-2
_cod_depositor_comments          'Adding full bibliography for 1557040.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557040
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.478
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_shelx_res_checksum              54514
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