Dimerization of aldosuloses and aldonolactones into branched higher carbon sugars.
Zhao, Yachen; Wang, Shengyang; Yu, Biao; Chemical communications (Cambridge, England) 56 (2020) 2020–2022; doi:10.1039/c9cc09093b

data_7125788
_publ_section_title
;
 Dimerization of aldosuloses and aldonolactones into branched higher
 carbon sugars.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2020
_journal_page_last               2022
_journal_paper_doi               10.1039/c9cc09093b
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C27 H44 O12 Si'
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_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
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;
2019-01-20 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                82.650(6)
_cell_angle_beta                 67.265(5)
_cell_angle_gamma                68.386(6)
_cell_formula_units_Z            1
_cell_length_a                   8.5482(16)
_cell_length_b                   9.8574(19)
_cell_length_c                   10.674(2)
_cell_measurement_reflns_used    5717
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      49.145
_cell_measurement_theta_min      5.513
_cell_volume                     771.1(3)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.972
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_exptl_absorpt_coefficient_mu    0.135
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_exptl_crystal_density_diffrn    1.268
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1560 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.12(16)
_refine_ls_extinction_coef       0.028(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
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_refine_ls_number_reflns         5368
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1397P)^2^+0.7346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2534
_reflns_Friedel_coverage         0.977
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_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                3985
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_cod_depositor_comments
'Adding full bibliography for 7125786--7125790.cif.'
_cod_database_code               7125788
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
_shelx_res_checksum              49490