Crystallography Open Database

Information card for entry 1506234

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Structure parameters

Formula	C13 H16 O2
Calculated formula	C13 H16 O2
SMILES	c1(ccccc1)[C@H]1C[C@@H]([C@@H](CO1)C=C)O.c1(ccccc1)[C@@H]1C[C@H]([C@H](CO1)C=C)O
Title of publication	Stereoselective synthesis of 2,4,5-trisubstituted tetrahydropyrans using an intramolecular allylation strategy.
Authors of publication	Jervis, Peter J.; Kariuki, Benson M.; Cox, Liam R.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	20
Pages of publication	4649 - 4652
a	11.2356 ± 0.0003 Å
b	5.4389 ± 0.0002 Å
c	19.1892 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1172.64 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506234.cif
176729	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.	1506234.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506234.cif
48108	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506234 via cif-deposit CGI script.	1506234.cif