Crystallography Open Database

Information card for entry 4026583

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Structure parameters

Chemical name	Spiro[[1,3]dioxolane-2,7'-tricyclo[6.3.0.0^2,6^]undeca- 1(8),2(6)-diene]
Formula	C13 H16 O2
Calculated formula	C13 H16 O2
SMILES	O1C2(OCC1)C1=C(CCC1)C1=C2CCC1
Title of publication	Quest for Even Higher Stabilized Foiled Carbenes
Authors of publication	Kuan-Jen Su; Mirjana Pačar; Jean-Luc Mieusset; Vladimir B. Arion; Udo H. Brinker
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7491 - 7496
a	5.9038 ± 0.0006 Å
b	7.6357 ± 0.0009 Å
c	11.8298 ± 0.0014 Å
α	78.482 ± 0.007°
β	82.754 ± 0.007°
γ	88.56 ± 0.007°
Cell volume	518.37 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026583.cif
178444	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 4/02/65.	4026583.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026583.cif
39685	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026583 via cif-deposit CGI script.	4026583.cif