Crystallography Open Database

Information card for entry 8105700

Preview

Coordinates	8105700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 O2 S
Calculated formula	C15 H14 O2 S
SMILES	S(c1cc2ccccc2cc1)C(=C(\O)C)\C(=O)C
Title of publication	Crystal structure of 4-Hydroxy-3-(naphthalen-2-ylthio)pent-3-en-2-one, C15H14O2S
Authors of publication	Wen, Ya-Xin; Guo, Ya-Fei; Dong, Le; Ma, Jun-Ying; Fan, Bing-You
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	3
Pages of publication	373 - 375
a	13.5881 ± 0.0011 Å
b	7.3129 ± 0.0009 Å
c	13.3284 ± 0.0011 Å
α	90°
β	96.125 ± 0.007°
γ	90°
Cell volume	1316.9 ± 0.2 Å³
Cell temperature	288 K
Ambient diffraction temperature	288 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	0.0808
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
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
277384 (current)	2022-08-24	cif/ Adding structures of 8105700 via cif-deposit CGI script.	8105700.cif