Crystallography Open Database

Information card for entry 4024795

Preview

Coordinates	4024795.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	Oxepines
Formula	C12 H18 O6
Calculated formula	C12 H18 O6
SMILES	O1CC=C([C@@H](O)[C@H]2O[C@@H]3OC(O[C@@H]3[C@@H]12)(C)C)CO
Title of publication	Synthesis and Conformational Study of Chiral Oxepines: The Baylis-Hillman Reaction and RCM Approach with Sugar Aldehyde
Authors of publication	Vrushali H. Jadhav; Omprakash P. Bande; Rahul V. Pinjari; Shridhar P. Gejji; Vedavati G. Puranik; Dilip D. Dhavale
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	6486 - 6494
a	8.8165 ± 0.0005 Å
b	11.1574 ± 0.0006 Å
c	12.4237 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1222.11 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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.	4024795.cif
178426	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 4/02/47.	4024795.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024795.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024795.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' ) &	4024795.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4024795.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024795.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024795.cif