Crystallography Open Database

Information card for entry 4027846

Preview

Coordinates	4027846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 O2
Calculated formula	C20 H22 O2
SMILES	CC1(C)[C@@H]2[C@H](CC[C@H]1C2)OC(=O)c1cc2c(cc1)cccc2
Title of publication	Hyperconjugation Involving Strained Carbon-Carbon Bonds. Structural Analysis of Ester and Ether Derivatives and One-Bond 13C-13C Coupling Constants of α- and β-Nopinol
Authors of publication	Shinn Dee Yeoh; Colin E. Skene; Jonathan M. White
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	311 - 319
a	18.527 ± 0.0003 Å
b	7.489 ± 0.0001 Å
c	11.4673 ± 0.0002 Å
α	90°
β	96.453 ± 0.002°
γ	90°
Cell volume	1580.99 ± 0.04 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178457 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78.	4027846.cif
93887	2014-01-20	cif/ Adding structures of 4027846 via cif-deposit CGI script.	4027846.cif