Crystallography Open Database

Information card for entry 1504715

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Structure parameters

Formula	C22 H30 N4
Calculated formula	C22 H30 N4
SMILES	N#CC(C(/C=C/C(C(/C=C/C(C(C#N)C#N)(C)C)(C)C)(C)C)(C)C)C#N
Title of publication	Photochemical monoalkylation of propanedinitrile by electron-rich alkenes.
Authors of publication	Ohashi, Maki; Nakatani, Keisuke; Maeda, Hajime; Mizuno, Kazuhiko
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2741 - 2743
a	6.305 ± 0.003 Å
b	26.491 ± 0.018 Å
c	6.608 ± 0.004 Å
α	90°
β	99.89 ± 0.03°
γ	90°
Cell volume	1087.3 ± 1.1 Å³
Cell temperature	296.1 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 significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71075 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.	1504715.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504715.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504715.cif
42309	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504715 via cif-deposit CGI script.	1504715.cif