Crystallography Open Database

Information card for entry 4027254

Preview

Coordinates	4027254.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	9.3727 ± 0.0019 Å
b	10.02 ± 0.002 Å
c	15.193 ± 0.003 Å
α	102.788 ± 0.004°
β	104.677 ± 0.003°
γ	99.305 ± 0.004°
Cell volume	1309.7 ± 0.5 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	0.0865
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	4027254.cif
81326	2013-04-15	cif/ Adding structures of 4027254 via cif-deposit CGI script.	4027254.cif