Crystallography Open Database

Information card for entry 4037918

Preview

Coordinates	4037918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H9 N O3
Calculated formula	C8 H9 N O3
SMILES	c1(=O)c(ccc(C)o1)NC(=O)C
Title of publication	Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products.
Authors of publication	Nikahd, Maryam; Mikusek, Jiri; Yu, Li-Juan; Coote, Michelle L.; Banwell, Martin G.; Ma, Chenxi; Gardiner, Michael G.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	6.9199 ± 0.0004 Å
b	7.5328 ± 0.0005 Å
c	7.9552 ± 0.0005 Å
α	96.283 ± 0.006°
β	97.67 ± 0.005°
γ	109.017 ± 0.006°
Cell volume	383.32 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0551
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for all reflections	0.1519
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.0043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
248140 (current)	2020-02-14	cif/ Adding structures of 4037916, 4037917, 4037918, 4037919, 4037920, 4037921, 4037922, 4037923, 4037924, 4037925 via cif-deposit CGI script.	4037918.cif