Crystallography Open Database

Information card for entry 4027256

Preview

Coordinates	4027256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N3 O5
Calculated formula	C14 H17 N3 O5
SMILES	O([C@H]1[C@@H](N=N#N)[C@@H](O)[C@@H]2OCO[C@H]1[C@H]2O)Cc1ccccc1.O([C@@H]1[C@H](N=N#N)[C@H](O)[C@H]2OCO[C@@H]1[C@@H]2O)Cc1ccccc1
Title of publication	Synthesis of the Aminocyclitol Units of (-)-Hygromycin A and Methoxyhygromycin from myo-Inositol
Authors of publication	Bharat P. Gurale; Mysore S. Shashidhar; Rajesh G. Gonnade
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5801 - 5807
a	10.2239 ± 0.0008 Å
b	10.7231 ± 0.0009 Å
c	15.4953 ± 0.0013 Å
α	91.714 ± 0.001°
β	103.39 ± 0.001°
γ	117.764 ± 0.001°
Cell volume	1443.5 ± 0.2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027256.cif
81328	2013-04-15	cif/ Adding structures of 4027256 via cif-deposit CGI script.	4027256.cif