Crystallography Open Database

Information card for entry 1572301

Preview

Coordinates	1572301.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-(4-benzylidene-2-oxabicyclo[4.1.1]octan-6-yl)(naphthalen-2-yl)methanone
Formula	C25 H22 O2
Calculated formula	C25 H22 O2
SMILES	O=C(C12CC(OCC(=C\c3ccccc3)/C1)C2)c1cc2c(cc1)cccc2
Title of publication	Palladium-catalyzed decarboxylative (4 + 3) cycloadditions of bicyclobutanes with 2-alkylidenetrimethylene carbonates for the synthesis of 2-oxabicyclo[4.1.1]octanes.
Authors of publication	Gao, Xin-Yu; Tang, Lei; Zhang, Xu; Feng, Jian-Jun
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	34
Pages of publication	13942 - 13948
a	6.0617 ± 0.0002 Å
b	11.9065 ± 0.0003 Å
c	14.3836 ± 0.0004 Å
α	113.136 ± 0.001°
β	99.6 ± 0.001°
γ	90.492 ± 0.001°
Cell volume	938.11 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0517
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
294491 (current)	2024-09-06	cif/ Updating files of 1572301 Original log message: Adding full bibliography for 1572301.cif.	1572301.cif
294013	2024-08-07	cif/ Adding structures of 1572301 via cif-deposit CGI script.	1572301.cif