Crystallography Open Database

Information card for entry 2012316

2012315 << 2012316 >> 2012317

Preview

Structure parameters

Chemical name	(3β,3aβ,7β)-(±)-6,6-ethylenedioxy-3,8,8-trimethyl-2,3,3a,4,5,6,7,8- octahydro-3a,7-methanoazulen-2-one
Formula	C16 H22 O3
Calculated formula	C16 H22 O3
SMILES	O=C1C=C2[C@]3([C@H]1C)C[C@H](C2(C)C)C1(OCCO1)CC3.O=C1C=C2[C@@]3([C@@H]1C)C[C@@H](C2(C)C)C1(OCCO1)CC3
Title of publication	Key tricyclic synthetic intermediates for the preparation of the sesquiterpenes α- and β-cedrene
Authors of publication	Kennedy, Alan R.; Kerr, William J.; McLaughlin, Mark; Pauson, Peter L.
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	11
Pages of publication	1316 - 1318
a	6.0402 ± 0.0013 Å
b	31.423 ± 0.004 Å
c	7.7111 ± 0.0013 Å
α	90°
β	107.469 ± 0.015°
γ	90°
Cell volume	1396.1 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.