Stereocontrolled Synthesis of (-)-Bactobolin A.
Vojáčková, Petra; Michalska, Lucyna; Nečas, Marek; Shcherbakov, Dimitri; Böttger, Erik C; Šponer, Jiří; Šponer, Judit E; Švenda, Jakub; Journal of the American Chemical Society 142 (2020) 7306–7311; doi:10.1021/jacs.0c01554

data_4134726
_publ_section_title
;
 Stereocontrolled Synthesis of (-)-Bactobolin A.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7306
_journal_page_last               7311
_journal_paper_doi               10.1021/jacs.0c01554
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration syn
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_cell_measurement_temperature    120(2)
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_cell_volume                     1846.62(19)
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_computing_data_collection
;
Rigaku CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
MSCServDetCCD = {5.7.3.4}
;
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'AFC11 (Right): Eulerian 3 circle CCD'
_diffrn_measurement_method       'Profile data from \w-scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.988
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_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            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             792
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_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0352
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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^)+(0.0397P)^2^+1.4044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0864
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_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                3245
_reflns_number_total             3337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01554_si_003.cif
_cod_data_source_block           pv968_a
_cod_depositor_comments
'Adding full bibliography for 4134723--4134727.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4134726
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.969
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_shelx_res_checksum              29964
_shelx_hkl_checksum              23205