Crystallography Open Database

Information card for entry 7127464

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Coordinates	7127464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N O2
Calculated formula	C16 H11 N O2
SMILES	O=c1[nH]cc(c2c1cccc2)C(=O)c1ccccc1
Title of publication	Gold/Lewis acid catalyzed oxidative cyclization involving activation of nitriles.
Authors of publication	Wang, Ali; Xie, Xin; Zhang, Chunli; Liu, Yuanhong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	99
Pages of publication	15581 - 15584
a	6.0435 ± 0.0005 Å
b	7.958 ± 0.0006 Å
c	13.3572 ± 0.0011 Å
α	75.36 ± 0.002°
β	83.114 ± 0.002°
γ	77.584 ± 0.002°
Cell volume	605.55 ± 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	0.0447
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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