Enantioselective total synthesis of sagittacin E and related natural products.
Abe, Hideki; Fujimaki, Mitsuru; Nakagawa, Eri; Kobayashi, Toyoharu; Ito, Hisanaka; Chemical communications (Cambridge, England) 54 (2018) 6165–6168; doi:10.1039/c8cc03438a

data_7121766
_publ_section_title
;
 Enantioselective total synthesis of sagittacin E and related natural
 products.
;
_journal_issue                   48
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6165
_journal_page_last               6168
_journal_paper_doi               10.1039/c8cc03438a
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H20 O4'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_audit_update_record
;
2018-05-18 deposited with the CCDC.
2018-05-23 downloaded from the CCDC.
;
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_computing_publication_material  'XCIF (Bruker AXS, 2001)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
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_diffrn_source                   'rotating-anode X-ray tube'
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_exptl_absorpt_process_details
;
Crystal Faces plugin in Bruker APEX2 software
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.302
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_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 978 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0432P)^2^+0.4220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0810
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_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2460
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_publcif_datablock.id            {d24d5b96-a77d-4a78-ae34-6dfa93d7c9b9}
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_cod_data_source_block           P212121
_cod_depositor_comments
'Adding full bibliography for 7121764--7121766.cif.'
_cod_original_cell_volume        1458.4(9)
_cod_database_code               7121766
_shelx_estimated_absorpt_t_min   0.973
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_shelx_res_checksum              12691
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