Crystallography Open Database

Information card for entry 1558467

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Structure parameters

Formula	C16 H16 O2
Calculated formula	C16 H16 O2
SMILES	OC(=O)[C@H](c1ccc(cc1)c1ccccc1)CC
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	7.157 ± 0.0002 Å
b	7.4823 ± 0.0002 Å
c	11.605 ± 0.0004 Å
α	90°
β	90.91 ± 0.003°
γ	90°
Cell volume	621.38 ± 0.03 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
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.	1558467.cif
253646	2020-07-02	cif/ Adding structures of 1558464, 1558465, 1558466, 1558467 via cif-deposit CGI script.	1558467.cif