Crystallography Open Database

Information card for entry 4034010

Preview

Coordinates	4034010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 O
Calculated formula	C11 H14 O
SMILES	O=C1[C@@H]2CCC[C@H]1[C@@H]1C=C[C@H]2C1
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	20.0831 ± 0.0009 Å
b	7.6632 ± 0.0003 Å
c	10.9517 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1685.48 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
222569 (current)	2019-11-04	cif/ Adding structures of 4034010 via cif-deposit CGI script.	4034010.cif