Crystallography Open Database

Information card for entry 1507406

Preview

Coordinates	1507406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 O9
Calculated formula	C22 H28 O9
SMILES	O=C1[C@H]2[C@@H](C=C[C@H]3CC(CC[C@@H]23)(C(=O)OC)C(=O)OC)CC(C1)(C(=O)OC)C(=O)OC.O=C1[C@@H]2[C@H](C=C[C@@H]3CC(CC[C@H]23)(C(=O)OC)C(=O)OC)CC(C1)(C(=O)OC)C(=O)OC
Title of publication	Comparative effects of conjugated and deconjugated isomeric enones on the transannular Diels-Alder reaction.
Authors of publication	Caussanel, Franck; Deslongchamps, Pierre; Dory, Yves L.
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	25
Pages of publication	4799 - 4802
a	9.5871 ± 0.0015 Å
b	21.16 ± 0.004 Å
c	11.2517 ± 0.0016 Å
α	90°
β	90.709 ± 0.012°
γ	90°
Cell volume	2282.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0504
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
176729 (current)	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.	1507406.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507406.cif
53896	2012-04-20	cif/ Adding structures of 1507406 via cif-deposit CGI script.	1507406.cif