Crystallography Open Database

Information card for entry 7239983

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Coordinates	7239983.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TR67.0U
Formula	C8 H11 N O3
Calculated formula	C8 H11 N O3
Title of publication	Haber-independent, diversity-oriented synthesis of nitrogen compounds from biorenewable chitin
Authors of publication	Pham, Thuy Trang; Chen, Xi; Söhnel, Tilo; Yan, Ning; Sperry, Jonathan
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	6
Pages of publication	1978 - 1984
a	11.7246 ± 0.0003 Å
b	8.3285 ± 0.0002 Å
c	16.9656 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1656.66 ± 0.08 Å³
Cell temperature	106 ± 7 K
Ambient diffraction temperature	106 ± 7 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	0.0425
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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

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