Crystallography Open Database

Information card for entry 1571893

Preview

Coordinates	1571893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 O2
Calculated formula	C21 H22 O2
Title of publication	Lewis acid catalyzed [4+2] annulation of bicyclobutanes with dienol ethers for the synthesis of bicyclo[4.1.1]octanes.
Authors of publication	Nicolai, Stefano; Waser, Jérôme
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	28
Pages of publication	10823 - 10829
a	8.11476 ± 0.00018 Å
b	10.472 ± 0.0002 Å
c	10.7595 ± 0.0004 Å
α	67.728 ± 0.003°
β	74.021 ± 0.002°
γ	82.9324 ± 0.0019°
Cell volume	813.23 ± 0.04 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 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	0.0455
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
293749 (current)	2024-08-05	cif/ Updating files of 1571891, 1571892, 1571893 Original log message: Adding full bibliography for 1571891--1571893.cif.	1571893.cif
292401	2024-06-15	cif/ Adding structures of 1571891, 1571892, 1571893 via cif-deposit CGI script.	1571893.cif