Crystallography Open Database

Information card for entry 1512243

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Structure parameters

Formula	C9 H14 N2 O5
Calculated formula	C9 H14 N2 O5
SMILES	N12C(=O)OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](NC(=O)C)C2
Title of publication	Stereoselective Synthesis of 2-Acetamido-1,2-dideoxyallonojirimycin (DAJNAc), a New Potent Hexosaminidase Inhibitor
Authors of publication	de la Fuente, Alex; Martin, Ruben; Mena-Barragán, Teresa; Verdaguer, Xavier; García Fernández, José M.; Ortiz Mellet, Carmen; Riera, Antoni
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	14
Pages of publication	3638
a	8.1709 ± 0.0005 Å
b	8.5167 ± 0.0005 Å
c	14.6277 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1017.93 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512243.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512243.cif
88043	2013-08-28	cif/ Adding structures of 1512243 via cif-deposit CGI script.	1512243.cif