Crystallography Open Database

Information card for entry 7160408

Preview

Coordinates	7160408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H30 O
Calculated formula	C37 H30 O
Title of publication	Meyer-Schuster rearrangement/allylic alkenylation of propynolaldehydes with olefins to synthesize skipped 1,4-dienes.
Authors of publication	Shen, Cheng-Ping; Zhu, Hai-Tao; Li, Guo-Hua; Chang, Xin; Xi, Jia-Jun; Zhou, Ni-Ni; Zhou, An-Xi
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	16
Pages of publication	3870 - 3874
a	7.8705 ± 0.0004 Å
b	11.0596 ± 0.0004 Å
c	16.4847 ± 0.0004 Å
α	80.679 ± 0.002°
β	76.457 ± 0.003°
γ	81.105 ± 0.003°
Cell volume	1366.36 ± 0.09 Å³
Cell temperature	302.32 ± 0.1 K
Ambient diffraction temperature	302.32 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301131 (current)	2025-07-06	cif/ Updating files of 7160406, 7160407, 7160408, 7160409, 7160410 Original log message: Adding full bibliography for 7160406--7160410.cif.	7160408.cif
298455	2025-03-15	cif/ Adding structures of 7160406, 7160407, 7160408, 7160409, 7160410 via cif-deposit CGI script.	7160408.cif