Crystallography Open Database

Information card for entry 4034008

Preview

Coordinates	4034008.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1R,2R,5S,6S)-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
Formula	C10 H12 O2
Calculated formula	C10 H12 O2
SMILES	O1[C@@H]2[C@@H]3CCC[C@H]([C@H]1C=C2)C3=O
Title of publication	Electronic Donation or Steric Contraction: A Spectroscopic and Structural Analysis of Medium-Sized Constrained Rings for Potential Long-Range Hyperconjugation.
Authors of publication	Lee, Robert; Bashrum, Bryan; Cagle, Ethan C.; Walters, Jillian; Massey, Jake; Zanghi, Monica; Birchfield, Carolyn; French, David; Joy, Jessica; Dos Passos Gomes, Gabriel; Wiget, Paul A.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	16
Pages of publication	9897 - 9906
a	9.0498 ± 0.0001 Å
b	6.4259 ± 0.0001 Å
c	14.3599 ± 0.0002 Å
α	90°
β	100.944 ± 0.001°
γ	90°
Cell volume	819.89 ± 0.02 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.0637
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
222567 (current)	2019-11-04	cif/ Adding structures of 4034008 via cif-deposit CGI script.	4034008.cif