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_4126232
_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 H30 Br N O12'
_chemical_formula_sum            'C20 H30 Br N O12'
_chemical_formula_weight         556.36
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_space_group_IT_number           19
_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'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'Bruker SAINT (Bruker, 2013)'
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_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 1.000
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            60237
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_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         2.607
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.875
_refine_ls_abs_structure_details
;
 Flack x determined using 3369 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9403
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1387P)^2^+5.2845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2309
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8505
_reflns_number_total             9403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01948_si_002.cif
_cod_data_source_block           SCB118
_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               4126232
_shelx_res_checksum              37350
_shelx_hkl_checksum              73768