Crystallography Open Database

Information card for entry 8107706

Preview

Coordinates	8107706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O9
Calculated formula	C22 H22 N2 O9
Title of publication	Synthesis and crystal structure of 1-((7-hydroxy-3-(4-hydroxy-3-nitrophenyl)-4-oxo-4H-chromen-8-yl)methyl)piperidin-1-ium-4-carboxylate monohydrate, C22H22N2O9
Authors of publication	Chen, Hai-Lin; Li, Xian; Yao, Dong-Mei; Luo, Ze-Ping; Wang, Yan-Ping; Lan, Jian-Jing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1215 - 1217
a	7.7374 ± 0.0003 Å
b	29.1082 ± 0.0011 Å
c	8.7595 ± 0.0003 Å
α	90°
β	96.853 ± 0.003°
γ	90°
Cell volume	1958.74 ± 0.13 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 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	0.0673
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1421
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287969 (current)	2023-12-04	cif/ Adding structures of 8107706 via cif-deposit CGI script.	8107706.cif