Crystallography Open Database

Information card for entry 4031869

Preview

Coordinates	4031869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O2
Calculated formula	C16 H13 N O2
SMILES	c1c(c(c(cc1)C(=O)c1c(cccc1)OC)C#N)C
Title of publication	Palladium-Catalyzed Sequential Acylation/Cyanation of Aryl Iodides: A Regiospecific Synthesis of 2-Cyanoaryl Ketones.
Authors of publication	Pan, Shanfei; Wu, Feifei; Yu, Ruicheng; Chen, Wanzhi
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	4
Pages of publication	1558 - 1564
a	7.9139 ± 0.0005 Å
b	8.2369 ± 0.0005 Å
c	11.5044 ± 0.0008 Å
α	76.314 ± 0.006°
β	85.795 ± 0.006°
γ	62.838 ± 0.006°
Cell volume	647.76 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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