Crystallography Open Database

Information card for entry 8107303

Preview

Coordinates	8107303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 O3 S
Calculated formula	C15 H10 O3 S
SMILES	s1c(C(=O)CC2Oc3c(C(=O)C=2)cccc3)ccc1
Title of publication	Synthesis and crystal structure of 2-(2-oxo-2-(thiophen-2-yl)ethyl)-4H-chromen-4-one, C15H10O3S
Authors of publication	Chen, Yang; Xiao, Tao; Liu, Feng; Yan, Xiaolong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	6
Pages of publication	1097 - 1099
a	12.391 ± 0.005 Å
b	21.034 ± 0.008 Å
c	10.777 ± 0.004 Å
α	90°
β	113.589 ± 0.007°
γ	90°
Cell volume	2574.1 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1226
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1988
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8107303.cif
284394	2023-06-07	cif/ Adding structures of 8107303 via cif-deposit CGI script.	8107303.cif