Crystallography Open Database

Information card for entry 1503119

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Structure parameters

Formula	C18 H22 O4
Calculated formula	C18 H22 O4
SMILES	O=C(OCC)C(=C\C(=O)OCC)/C(=C/c1ccc(cc1)C)C
Title of publication	Stereoselective synthesis of 1,2,3,4-tetrasubstituted dienes from allenoates and aldehydes: an observation of phosphine-induced chemoselectivity.
Authors of publication	Xu, Silong; Zou, Wen; Wu, Guiping; Song, Haibin; He, Zhengjie
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3556 - 3559
a	14.985 ± 0.003 Å
b	7.503 ± 0.0014 Å
c	15.386 ± 0.003 Å
α	90°
β	108.888 ± 0.011°
γ	90°
Cell volume	1636.7 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0569
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503119.cif
176729	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.	1503119.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503119.cif
37027	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503119 via cif-deposit CGI script.	1503119.cif