Biosynthetic Origin of the Atypical Stereochemistry in the Thioheptose Core of Albomycin Nucleoside Antibiotics.
Ushimaru, Richiro; Liu, Hung-Wen; Journal of the American Chemical Society 141 (2019) 2211–2214; doi:10.1021/jacs.8b12565

data_4128216
_publ_section_title
;
 Biosynthetic Origin of the Atypical Stereochemistry in the Thioheptose
 Core of Albomycin Nucleoside Antibiotics.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2211
_journal_page_last               2214
_journal_paper_doi               10.1021/jacs.8b12565
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C27 H49 N5 O8 Si2'
_chemical_formula_sum            'C27 H49 N5 O8 Si2'
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_cell_length_c                   22.505(4)
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'CrysAlisPro V 1.171.39.46, Agilent Technologies'
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'CrysAlisPro V 1.171.39.46, Agilent Technologies'
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'CrysAlisPro V 1.171.39.46, Agilent Technologies'
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_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent SuperNova with Atlas S2 CCD'
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_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.2170
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_theta_full        67.684
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_diffrn_reflns_theta_min         3.991
_diffrn_source                   'sealed microfocus tube'
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;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.016
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_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.10(12)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4427
_refine_ls_number_restraints     589
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_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.1036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2609
_reflns_Friedel_coverage         0.311
_reflns_Friedel_fraction_full    0.367
_reflns_Friedel_fraction_max     0.364
_reflns_number_gt                2518
_reflns_number_total             4427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b12565_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4128216
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.679
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              46140
_shelx_hkl_checksum              74354