Crystallography Open Database

Information card for entry 1545899

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Structure parameters

Formula	C20 H24 N2
Calculated formula	C20 H24 N2
SMILES	N#CC([C@@H]([C@@H]1CCCC(=C1)C(C)(C)C)c1ccccc1)C#N.N#CC([C@H]([C@H]1CCCC(=C1)C(C)(C)C)c1ccccc1)C#N
Title of publication	Metal-free direct alkylation of unfunctionalized allylic/benzylic sp3 CH bonds via photoredox induced radical cation deprotonation
Authors of publication	Zhou, Rong; Liu, Haiwang; Tao, Hairong; Yu, Xingjian; Wu, Jie
Journal of publication	Chem. Sci.
Year of publication	2017
a	16.6451 ± 0.0018 Å
b	5.8536 ± 0.0006 Å
c	19.416 ± 0.002 Å
α	90°
β	113.818 ± 0.005°
γ	90°
Cell volume	1730.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1297
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.1965
Weighted residual factors for all reflections included in the refinement	0.2432
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545899.cif
195860	2017-04-29	cif/ Adding structures of 1545899 via cif-deposit CGI script.	1545899.cif