Crystallography Open Database

Information card for entry 1506072

Preview

Structure parameters

Formula	C9 H15 N O3
Calculated formula	C9 H15 N O3
SMILES	O1[C@H]2[C@@H](OC1(C)C)C(=N[C@@H]2CO)C
Title of publication	exo-Imino to endo-iminocyclitol rearrangement. A general route to five-membered antiviral azasugars.
Authors of publication	Moriarty, Robert M.; Mitan, Carmen I.; Branza-Nichita, Norica; Phares, Kenneth R.; Parrish, Damon
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	16
Pages of publication	3465 - 3467
a	5.424 ± 0.002 Å
b	7.937 ± 0.003 Å
c	11.566 ± 0.005 Å
α	90°
β	90.737 ± 0.005°
γ	90°
Cell volume	497.9 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.1003
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2137
Weighted residual factors for all reflections included in the refinement	0.231
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506072.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.	1506072.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506072.cif
47975	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506072 via cif-deposit CGI script.	1506072.cif