Crystallography Open Database

Information card for entry 1504780

Preview

Structure parameters

Formula	C17 H16 N2 O2
Calculated formula	C17 H16 N2 O2
SMILES	N#CC1(C(=CCC1CC(=O)OCC)c1ccccc1)C#N
Title of publication	An unexpected phosphine-catalyzed [3 + 2] annulation. Synthesis of highly functionalized cyclopentenes.
Authors of publication	Lu, Zheng; Zheng, Suqing; Zhang, Xumu; Lu, Xiyan
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	15
Pages of publication	3267 - 3270
a	7.8235 ± 0.0007 Å
b	18.7193 ± 0.0018 Å
c	20.708 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3032.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.143
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.2047
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
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.	1504780.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.	1504780.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504780.cif
42357	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504780 via cif-deposit CGI script.	1504780.cif