Crystallography Open Database

Information card for entry 8106271

Preview

Coordinates	8106271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O8 S
Calculated formula	C21 H19 N O8 S
SMILES	c1(c2c(c(cc1O)O)C(=O)C=C(c1ccccc1)O2)S(=O)(=O)[O-].c1ccccc1[NH3+].O
Title of publication	The crystal structure of benzenaminium 5,7-dihydroxy-4-oxo-2-phenyl-4H-chromene-8-sulfonate hydrate, C21H19NO8S
Authors of publication	Li, Wu-Wu; Zheng, Min-Yan; Zhang, Zun-Ting
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	715 - 717
a	7.2884 ± 0.0009 Å
b	11.9469 ± 0.0015 Å
c	12.2002 ± 0.0016 Å
α	95.862 ± 0.002°
β	106.659 ± 0.002°
γ	93.189 ± 0.002°
Cell volume	1008.4 ± 0.2 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	0.1167
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1499
Weighted residual factors for all reflections included in the refinement	0.1831
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
279592 (current)	2022-11-28	cif/ Adding structures of 8106271 via cif-deposit CGI script.	8106271.cif