Crystallography Open Database

Information card for entry 4126231

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Structure parameters

Formula	C20 H31 N O13
Calculated formula	C20 H31 N O13
SMILES	O([C@H]1[C@H](NC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](O1)COC(=O)C)[C@H]([C@@](C(=O)OC)(C)O)OC
Title of publication	Carbohydrate Bis-acetal-Based Substrates as Tunable Fluorescence-Quenched Probes for Monitoring exo-Glycosidase Activity.
Authors of publication	Cecioni, Samy; Vocadlo, David J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	25
Pages of publication	8392 - 8395
a	9.2809 ± 0.001 Å
b	24.198 ± 0.003 Å
c	11.1739 ± 0.0007 Å
α	90°
β	104.854 ± 0.004°
γ	90°
Cell volume	2425.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126231.cif
200667	2017-09-12	cif/ Updating files of 4126231, 4126232 Original log message: Adding full bibliography for 4126231--4126232.cif.	4126231.cif
198012	2017-06-21	cif/ Adding structures of 4126231, 4126232 via cif-deposit CGI script.	4126231.cif