Crystallography Open Database

Information card for entry 4027253

Preview

Coordinates	4027253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N3 O6
Calculated formula	C29 H31 N3 O6
SMILES	O([C@H]1C(N=N#N)[C@@H](OCc2ccccc2)[C@@H]2OCO[C@H]1C2OCc1ccc(OC)cc1)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	33.13 ± 0.005 Å
b	10.4844 ± 0.0017 Å
c	16.523 ± 0.003 Å
α	90°
β	111.386 ± 0.003°
γ	90°
Cell volume	5344.1 ± 1.5 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	4027253.cif
81325	2013-04-15	cif/ Adding structures of 4027253 via cif-deposit CGI script.	4027253.cif