Crystallography Open Database

Information card for entry 8107394

Preview

Coordinates	8107394.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phellodenol-A
Chemical name	7-hydroxy-6-(2-hydroxyethyl)-2<i>H</i>-chromen-2-one
Formula	C11 H10 O4
Calculated formula	C11 H10 O4
SMILES	o1c(=O)ccc2cc(c(O)cc12)CCO
Title of publication	Crystal structure of 7-hydroxy-6-(2-hydroxyethyl)-2H-chromen-2-one, C11H10O4
Authors of publication	Huang, Hua; Yang, Jing; Sun, Yi-chun; Ye, Jiang-Hai; He, Kang; Zou, Juan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	201 - 202
a	4.8622 ± 0.0005 Å
b	6.7853 ± 0.0007 Å
c	14.3349 ± 0.0017 Å
α	90°
β	96.556 ± 0.003°
γ	90°
Cell volume	469.84 ± 0.09 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
284501 (current)	2023-06-20	cif/ Adding structures of 8107394 via cif-deposit CGI script.	8107394.cif