Carbohydrate Bis-acetal-Based Substrates as Tunable Fluorescence-Quenched Probes for Monitoring exo-Glycosidase Activity.
Cecioni, Samy; Vocadlo, David J.; Journal of the American Chemical Society 139 (2017) 8392–8395; doi:10.1021/jacs.7b01948

data_4126231
_publ_section_title
;
 Carbohydrate Bis-acetal-Based Substrates as Tunable Fluorescence-Quenched
 Probes for Monitoring exo-Glycosidase Activity.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8392
_journal_page_last               8395
_journal_paper_doi               10.1021/jacs.7b01948
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C20 H31 N O13'
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_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'
_atom_sites_solution_hydrogens   mixed
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_cell_length_a                   9.2809(10)
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_cell_length_c                   11.1739(7)
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_computing_cell_refinement       'Bruker SAINT (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2013)'
_computing_structure_refinement
'SHELXL-2014/7 (Sheldrick, 2015), Shelxle (H\"ubschle et al., 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_number            30501
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_diffrn_reflns_theta_max         68.650
_diffrn_reflns_theta_min         3.653
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.166
_refine_ls_abs_structure_details
;
 Flack x determined using 3931 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
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_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.1804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                8365
_reflns_number_total             8686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01948_si_002.cif
_cod_data_source_block           SCD56
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4126231--4126232.cif.
;
_cod_database_code               4126231
_shelx_res_checksum              36349
_shelx_hkl_checksum              48727