Crystallography Open Database

Information card for entry 2231227

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Structure parameters

Chemical name	(1<i>R</i>,2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>S</i>)-3-Methyl-8- oxabicyclo[3.2.1]oct-6-ene-2,4-diyl diacetate
Formula	C12 H16 O5
Calculated formula	C12 H16 O5
SMILES	C[C@@H]1[C@H](OC(=O)C)[C@@H]2C=C[C@H]([C@@H]1OC(=O)C)O2.C[C@H]1[C@@H](OC(=O)C)[C@H]2C=C[C@@H]([C@H]1OC(=O)C)O2
Title of publication	(1<i>R</i>,2<i>R</i>,3<i>R</i>,4<i>S</i>,5<i>S</i>)-3-Methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-diyl diacetate
Authors of publication	Tafeenko, Viktor A.; Aslanov, Leonid A.; Proskurnina, Marina V.; Sosonyuk, Sergei E.; Khlevin, Dmitrii A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	o2127 - o2128
a	6.868 ± 0.0012 Å
b	12.295 ± 0.004 Å
c	14.12 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1192.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.56085 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181234 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/12.	2231227.cif 2231227.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231227.cif 2231227.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231227.cif 2231227.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2231227.cif 2231227.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2231227.cif 2231227.hkl
27140	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231227 via cif-deposit CGI script.	2231227.cif