Concise synthesis of sulfoquinovose and sulfoquinovosyl diacylglycerides, and development of a fluorogenic substrate for sulfoquinovosidases.
Zhang, Yunyang; Mui, Janice W.-Y.; Arumaperuma, Thimali; Lingford, James P.; Goddard-Borger, Ethan D; White, Jonathan M.; Williams, Spencer J.; Organic & biomolecular chemistry 18 (2020) 675–686; doi:10.1039/c9ob02540e

data_7157260
_publ_section_title
;
 Concise synthesis of sulfoquinovose and sulfoquinovosyl diacylglycerides,
 and development of a fluorogenic substrate for sulfoquinovosidases.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              675
_journal_page_last               686
_journal_paper_doi               10.1039/c9ob02540e
_journal_volume                  18
_journal_year                    2020
_chemical_absolute_configuration rmad
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_audit_update_record
;
2019-11-21 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
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_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       PRISM
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_refine_ls_abs_structure_details
;
 Flack x determined using 555 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_extinction_coef       0.069(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0746
_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^)+(0.1055P)^2^+0.4711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2177
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                1838
_reflns_number_total             3142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob02540e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7157260--7157261.cif.
;
_cod_database_code               7157260
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              90841
_shelx_hkl_checksum              13821