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_4134725
_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_formula_moiety         'C17 H25 Cl2 N O7'
_chemical_formula_sum            'C17 H25 Cl2 N O7'
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_cell_angle_alpha                91.558(2)
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_cell_length_a                   10.4482(4)
_cell_length_b                   10.7330(4)
_cell_length_c                   10.9047(4)
_cell_measurement_reflns_used    6426
_cell_measurement_temperature    123(2)
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_cell_volume                     950.51(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_theta_max         25.350
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_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.7649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.220
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_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0272P)^2^+0.4581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2813
_reflns_number_total             3466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01554_si_002.cif
_cod_data_source_block           pv911
_cod_depositor_comments
'Adding full bibliography for 4134723--4134727.cif.'
_cod_original_cell_volume        950.51(6)
_cod_database_code               4134725
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              89643
_shelx_hkl_checksum              86687