Crystallography Open Database

Information card for entry 1572873

Preview

Coordinates	1572873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 O
Calculated formula	C26 H28 O
SMILES	O=C(CCCC[C@H](CCc1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Photoinduced copper-catalyzed asymmetric cyanoalkylalkynylation of alkenes, terminal alkynes, and oximes.
Authors of publication	Xin, Shuang; Liao, Jibang; Tang, Qi; Feng, Xiaoming; Liu, Xiaohua
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	44
Pages of publication	18557 - 18563
a	13.2149 ± 0.0003 Å
b	5.5084 ± 0.0001 Å
c	13.7281 ± 0.0004 Å
α	90°
β	96.519 ± 0.001°
γ	90°
Cell volume	992.85 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296360 (current)	2024-12-06	cif/ Updating files of 1572873 Original log message: Adding full bibliography for 1572873.cif.	1572873.cif
295482	2024-10-15	cif/ Adding structures of 1572873 via cif-deposit CGI script.	1572873.cif