Crystallography Open Database

Information card for entry 7151041

Preview

Coordinates	7151041.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(1R,3S,5S,6R)-methyl-5-hydroxy-2,2,5-trimethyl-4,7- dioxabicyclo(4.1.0)heptane-3-carboxylate
Chemical name	(1R,3S,5S,6R)-methyl-5-hydroxy-2,2,5-trimethyl-4,7- dioxabicyclo[4.1.0]heptane-3-carboxylate
Formula	C10 H16 O5
Calculated formula	C10 H16 O5
SMILES	O1[C@@H]2C([C@H](O[C@@]([C@H]12)(O)C)C(=O)OC)(C)C.O1[C@H]2C([C@@H](O[C@]([C@@H]12)(O)C)C(=O)OC)(C)C
Title of publication	Spiroketals via oxidative rearrangement of enol ethers.
Authors of publication	Waller, David L.; Stephenson, Corey R. J.; Wipf, Peter
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	1
Pages of publication	58 - 60
a	8.849 ± 0.002 Å
b	15.512 ± 0.003 Å
c	8.0902 ± 0.0017 Å
α	90°
β	101.154 ± 0.019°
γ	90°
Cell volume	1089.5 ± 0.4 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7151041.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151041.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151041.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7151041.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7151041.cif