Crystallography Open Database

Information card for entry 4025768

Preview

Coordinates	4025768.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl 9-Oxo-3α-phenyl-2,4-dioxabicyclo[3.3.1]nonane-7β-carboxylate
Formula	C15 H16 O5
Calculated formula	C15 H16 O5
SMILES	C1(=O)[C@@H]2CC(C[C@H]1OC(c1ccccc1)O2)C(=O)OC.C1(=O)[C@H]2CC(C[C@@H]1OC(c1ccccc1)O2)C(=O)OC
Title of publication	Stereoselective α,α'-Annelation Reactions of 1,3-Dioxan-5-ones
Authors of publication	Tyrone C. Casey; Julie Carlisle; Patrizia Tisselli; Louise Male; Neil Spencer; Richard S. Grainger
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	7461 - 7464
a	5.9584 ± 0.0003 Å
b	11.0045 ± 0.0004 Å
c	39.4196 ± 0.0018 Å
α	90°
β	91.223 ± 0.001°
γ	90°
Cell volume	2584.1 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1214
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1591
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
178436 (current)	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 4/02/57.	4025768.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025768.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025768.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' ) &	4025768.cif
11573	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025768 via cif-deposit CGI script.	4025768.cif