Crystallography Open Database

Information card for entry 1506951

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Structure parameters

Formula	C12 H18 O5
Calculated formula	C12 H18 O5
SMILES	C1(=O)O[C@]2([C@H](CO1)O[C@]([C@H](CC2)O)(C)C=C)C
Title of publication	Alkene substituents for selective activation of endo-regioselective polyepoxide oxacyclizations.
Authors of publication	Bravo, Fernando; McDonald, Frank E.; Neiwert, Wade A.; Hardcastle, Kenneth I.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	24
Pages of publication	4487 - 4489
a	8.6269 ± 0.0003 Å
b	6.722 ± 0.0002 Å
c	10.4529 ± 0.0003 Å
α	90°
β	92.173 ± 0.002°
γ	90°
Cell volume	605.73 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0401
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506951.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.	1506951.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506951.cif
51570	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506951, 1506952 via cif-deposit CGI script.	1506951.cif