Crystallography Open Database

Information card for entry 1515072

Preview

Structure parameters

Formula	C28 H26 O4
Calculated formula	C28 H26 O4
SMILES	c12ccccc1cc1ccccc1c2C1=CC=CC(C(=C1C(=O)OCC)C)C(=O)OCC
Title of publication	Allenoate-derived 1,5-, 1,7-, and 1,9-zwitterions as highly versatile coupling-partners for phosphine-triggered cycloaddition reactions
Authors of publication	Meng, Wei; Zhao, Hai-Tao; Nie, Jing; Zheng, Yan; Fu, Aiping; Ma, Jun-An
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	3053
a	13.83 ± 0.003 Å
b	8.0116 ± 0.0014 Å
c	21.166 ± 0.004 Å
α	90°
β	104.203 ± 0.008°
γ	90°
Cell volume	2273.5 ± 0.8 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0768
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.1851
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515072.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.	1515072.cif
110859	2014-04-20	cif/ Adding structures of 1515072, 1515073 via cif-deposit CGI script.	1515072.cif