Crystallography Open Database

Information card for entry 4037922

Preview

Coordinates	4037922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 N O3
Calculated formula	C7 H7 N O3
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	3.7878 ± 0.0003 Å
b	9.6277 ± 0.0008 Å
c	10.3407 ± 0.0008 Å
α	63.995 ± 0.008°
β	84.352 ± 0.007°
γ	80.203 ± 0.007°
Cell volume	333.86 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0407
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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.	4037922.cif