Crystallography Open Database

Information card for entry 1515073

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Structure parameters

Formula	C22 H25 N3 O7
Calculated formula	C22 H25 N3 O7
SMILES	O=C1N2N(CC1)[C@@H]([C@@H](C(=C(C=C2)C(=O)OCC)C)C(=O)OCC)c1ccc(N(=O)=O)cc1.O=C1N2N(CC1)[C@H]([C@H](C(=C(C=C2)C(=O)OCC)C)C(=O)OCC)c1ccc(N(=O)=O)cc1
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	15.778 ± 0.003 Å
b	16.681 ± 0.003 Å
c	8.324 ± 0.0017 Å
α	90°
β	95.55 ± 0.03°
γ	90°
Cell volume	2180.5 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	0.849
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.	1515073.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.	1515073.cif
110859	2014-04-20	cif/ Adding structures of 1515072, 1515073 via cif-deposit CGI script.	1515073.cif