Crystallography Open Database

Information card for entry 4037925

Preview

Coordinates	4037925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H7 N O2
Calculated formula	C6 H7 N O2
SMILES	o1ccc(NC(=O)C)c1
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	9.652 ± 0.0004 Å
b	9.3307 ± 0.0005 Å
c	13.2182 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1190.43 ± 0.1 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	4037925.cif