Crystallography Open Database

Information card for entry 1544394

Preview

Coordinates	1544394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 O
Calculated formula	C23 H22 O
SMILES	C1(=O)[C@@]2(C(=C3[C@]1(CC2)CCCC3)c1ccccc1)c1ccccc1.C1(=O)[C@]2(C(=C3[C@@]1(CC2)CCCC3)c1ccccc1)c1ccccc1
Title of publication	Gold- and Brønsted Acid-Catalyzed Cycloisomerization of 1,8-Diynyl Vinyl Acetates to Bicyclo[2.2.1]hept-2-en-7-ones.
Authors of publication	Chen, Xiaoyu; Day, David Philip; Teo, Wan Teng; Chan, Philip Wai Hong
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	22
Pages of publication	5936
a	7.6465 ± 0.0007 Å
b	11.1436 ± 0.0011 Å
c	11.8808 ± 0.0009 Å
α	116.215 ± 0.002°
β	94.594 ± 0.003°
γ	107.174 ± 0.003°
Cell volume	841.15 ± 0.13 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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	0.0676
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
188911 (current)	2016-12-05	cif/ Updating files of 1544394 Original log message: Adding full bibliography for 1544394.cif.	1544394.cif
187658	2016-10-29	cif/ Adding structures of 1544394 via cif-deposit CGI script.	1544394.cif