Crystallography Open Database

Information card for entry 1516752

Preview

Coordinates	1516752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 O2
Calculated formula	C8 H12 O2
SMILES	O=CC1=CC[C@H](C[C@H]1O)C
Title of publication	Enantioselective organocatalytic formal [3 + 3]-cycloaddition of alpha,beta-unsaturated aldehydes and application to the asymmetric synthesis of (-)-isopulegol hydrate and (-)-cubebaol.
Authors of publication	Hong, Bor-Cherng; Wu, Ming-Fun; Tseng, Hsing-Chang; Liao, Ju-Hsiou
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	2217 - 2220
a	7.773 ± 0.002 Å
b	6.401 ± 0.002 Å
c	8.075 ± 0.003 Å
α	90°
β	103.792 ± 0.005°
γ	90°
Cell volume	390.2 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516752.cif
118779	2014-06-30	cif/ Adding structures of 1516752 via cif-deposit CGI script.	1516752.cif