Crystallography Open Database

Information card for entry 1571488

Preview

Coordinates	1571488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 O2
Calculated formula	C18 H16 O2
SMILES	O=C(c1ccc(cc1)C)/C=C(C)\C(=O)c1ccccc1
Title of publication	Electrochemical stereoselective synthesis of polysubstituted 1,4-dicarbonyl <i>Z</i>-alkenes <i>via</i> three-component coupling of sulfoxonium ylides and alkynes with water.
Authors of publication	Li, Hao-Ran; Ran, Yi-An; Zhu, Yu-Yi; Guo, Weisi; Ni, Shao-Fei; Wen, Li-Rong; Li, Ming; Zhang, Lin-Bao
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	21
Pages of publication	8156 - 8162
a	8.297 ± 0.0003 Å
b	11.4089 ± 0.0005 Å
c	29.4395 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2786.73 ± 0.19 Å³
Cell temperature	170.01 ± 0.1 K
Ambient diffraction temperature	170.01 ± 0.1 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
292928 (current)	2024-07-05	cif/ Updating files of 1571488, 1571489 Original log message: Adding full bibliography for 1571488--1571489.cif.	1571488.cif
291366	2024-04-27	cif/ Adding structures of 1571488, 1571489 via cif-deposit CGI script.	1571488.cif