Crystallography Open Database

Information card for entry 4037919

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Coordinates	4037919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 N O4
Calculated formula	C8 H13 N O4
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	5.6345 ± 0.0004 Å
b	6.4841 ± 0.0005 Å
c	25.9775 ± 0.0017 Å
α	90°
β	95.661 ± 0.007°
γ	90°
Cell volume	944.45 ± 0.12 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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

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