Isolation of Picrotoxanes from <i>Austrobuxus carunculatus</i> Using Taxonomy-Based Molecular Networking.
Olivon, Florent; Retailleau, Pascal; Desrat, Sandy; Touboul, David; Roussi, Fanny; Apel, Cécile; Litaudon, Marc; Journal of natural products 83 (2020) 3069–3079; doi:10.1021/acs.jnatprod.0c00636

data_1559263
_publ_section_title
;
 Isolation of Picrotoxanes from <i>Austrobuxus carunculatus</i> Using
 Taxonomy-Based Molecular Networking.
;
_journal_issue                   10
_journal_name_full               'Journal of natural products'
_journal_page_first              3069
_journal_page_last               3079
_journal_paper_doi               10.1021/acs.jnatprod.0c00636
_journal_volume                  83
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C15 H18 O6'
_chemical_formula_sum            'C15 H18 O6'
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_space_group_name_Hall           'P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 73.770(2)
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_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      air
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_diffrn_detector                 'HPAD Pilatus3R 200K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  'Rigaku MaxFlux mirror'
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_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0311
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.981
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_diffrn_reflns_theta_min         3.772
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) mm003 X-ray Source'
_exptl_absorpt_coefficient_mu    0.114
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       prism
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.6(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0569P)^2^+0.0258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                2790
_reflns_number_total             2864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np0c00636_si_002.cif
_cod_data_source_block           FO5-115_1_Mo
_cod_depositor_comments
'Adding full bibliography for 1559261--1559267.cif.'
_cod_database_code               1559263
_shelx_res_checksum              61781
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