Crystallography Open Database

Information card for entry 4027255

Preview

Coordinates	4027255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N3 O5
Calculated formula	C21 H23 N3 O5
SMILES	O([C@H]1C(N=N#N)[C@@H](OCc2ccccc2)[C@@H]2OCO[C@H]1C2O)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	9.929 ± 0.004 Å
b	18.23 ± 0.006 Å
c	21.043 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3809 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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.	4027255.cif
81327	2013-04-15	cif/ Adding structures of 4027255 via cif-deposit CGI script.	4027255.cif