Crystallography Open Database

Information card for entry 7224060

Preview

Coordinates	7224060.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nigerloxin monohydrate
Chemical name	Nigerloxin monohydrate
Formula	C10 H9 N O6
Calculated formula	C10 H9 N O6
SMILES	c12c(c(=O)c(c(/C=C/C)o2)O)C(=O)NC1=O.O
Title of publication	Experimental and computational crystal structure landscape study of nigerloxin: a fungal metabolite from Aspergillus niger
Authors of publication	Singh, Shiv Shankar; Vasantha, K. Y.; Sattur, A. P.; Thakur, Tejender S.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	10
Pages of publication	1740
a	11.277 ± 0.004 Å
b	8.788 ± 0.003 Å
c	9.851 ± 0.004 Å
α	90°
β	96.003 ± 0.007°
γ	90°
Cell volume	970.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177746 (current)	2016-03-05	cif/ Updating files of 7224059, 7224060 Original log message: Adding full bibliography for 7224059--7224060.cif.	7224060.cif
175305	2016-01-30	cif/ Adding structures of 7224059, 7224060 via cif-deposit CGI script.	7224060.cif