Crystallography Open Database

Information card for entry 7060883

Preview

Coordinates	7060883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 N
Calculated formula	C19 H15 N
SMILES	N#CC(c1ccc2ccccc2c1)Cc1ccccc1
Title of publication	Base-controlled chemoselectivity: direct coupling of alcohols and acetonitriles to synthesise α-alkylated arylacetonitriles or acetamides
Authors of publication	Xia, Ai-Bao; Li, Chen; Bai, Liang; Ge, Min-Tong; Wang, Ying; Qiu, Yuan-Rui; Xu, Dan-Qian
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	34
Pages of publication	15200 - 15204
a	6.7162 ± 0.0007 Å
b	7.9031 ± 0.0008 Å
c	53.511 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2840.3 ± 0.5 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208.14 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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