Crystallography Open Database

Information card for entry 1558466

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Structure parameters

Formula	C17 H17 N O2
Calculated formula	C17 H17 N O2
SMILES	OC(=O)C(CC)c1cc2c(n(c3c2cccc3)C)cc1
Title of publication	Deoxygenative α-Alkylation and α-Arylation of 1,2-Dicarbonyls
Authors of publication	Jin, Shengfei; Dang, Hang T.; Haug, Graham C.; Nguyen, Viet D.; Arman, Hadi; Larionov, Oleg V.
Journal of publication	Chemical Science
Year of publication	2020
a	23.0271 ± 0.0003 Å
b	5.7175 ± 0.0001 Å
c	20.879 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2748.88 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558466.cif
253646	2020-07-02	cif/ Adding structures of 1558464, 1558465, 1558466, 1558467 via cif-deposit CGI script.	1558466.cif