Crystallography Open Database

Information card for entry 4037920

Preview

Coordinates	4037920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 N O4
Calculated formula	C8 H11 N O4
SMILES	o1c(cc(NC(=O)C)c1)C(=O)C.O
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	6.816 ± 0.0004 Å
b	11.4782 ± 0.0005 Å
c	11.3108 ± 0.0005 Å
α	90°
β	102.768 ± 0.005°
γ	90°
Cell volume	863.02 ± 0.08 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0941
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
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
248140 (current)	2020-02-14	cif/ Adding structures of 4037916, 4037917, 4037918, 4037919, 4037920, 4037921, 4037922, 4037923, 4037924, 4037925 via cif-deposit CGI script.	4037920.cif