Crystallography Open Database

Information card for entry 4517829

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Structure parameters

Formula	C15 H13 N O
Calculated formula	C15 H13 N O
SMILES	Oc1ccc([C@@H](c2ccc(C)cc2)C#N)cc1
Title of publication	Redox Deracemization of Tertiary Stereocenters Adjacent to an Electron-Withdrawing Group
Authors of publication	Mao, Ying; Wang, Zehua; Wang, Gang; Zhao, Ran; Kan, Linglong; Pan, Xiaoguang; Liu, Lei
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	7785 - 7791
a	7.6989 ± 0.0002 Å
b	5.6085 ± 0.0002 Å
c	13.528 ± 0.0004 Å
α	90°
β	92.652 ± 0.003°
γ	90°
Cell volume	583.5 ± 0.03 Å³
Cell temperature	172.99 ± 0.1 K
Ambient diffraction temperature	172.99 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517829.cif
256987	2020-10-04	cif/ Updating files of 4517829 Original log message: Adding full bibliography for 4517829.cif.	4517829.cif
253629	2020-07-02	cif/ Adding structures of 4517829 via cif-deposit CGI script.	4517829.cif