Crystallography Open Database

Information card for entry 1512244

Preview

Coordinates	1512244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 N2 O5
Calculated formula	C9 H14 N2 O5
SMILES	C1[C@@H]2[C@@H]([C@@H]([C@H](CN2C(=O)O1)NC(=O)C)O)O
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	9.0351 ± 0.0005 Å
b	9.8044 ± 0.0005 Å
c	11.3371 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1004.28 ± 0.09 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	0.0262
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
176729 (current)	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.	1512244.cif
88044	2013-08-28	cif/ Adding structures of 1512244 via cif-deposit CGI script.	1512244.cif