Crystallography Open Database

Information card for entry 8105786

Preview

Coordinates	8105786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N O8 S
Calculated formula	C22 H21 N O8 S
SMILES	S(=O)(=O)([O-])c1c(O)cc(O)c2c1OC(=CC2=O)c1ccccc1.[NH2+](c1ccccc1)C.O
Title of publication	Crystal structure of N-methylanilinium 5,7-dihydroxy-4-oxo-2-phenyl-4H-chromene-8-sulfonate monohydrate, C22H21NO8S
Authors of publication	Li, Wu-Wu; Zheng, Min-Yan; Ying, Guo; Jiang, Yan-Ping; Wang, Qiao; Wang, Mei; Ji, Min-Xiang; Zhang, Yu-Tao; Zhang, Zun-Ting
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	581 - 583
a	7.095 ± 0.004 Å
b	11.882 ± 0.007 Å
c	13.661 ± 0.008 Å
α	95.004 ± 0.009°
β	104.918 ± 0.009°
γ	107.323 ± 0.009°
Cell volume	1045.5 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1607
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1745
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
277921 (current)	2022-09-16	cif/ Adding structures of 8105786 via cif-deposit CGI script.	8105786.cif