Crystallography Open Database

Information card for entry 7127465

Preview

Coordinates	7127465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O2
Calculated formula	C17 H13 N O2
SMILES	O=C(c1c2c(c(OC)nc1)cccc2)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	15.5206 ± 0.0007 Å
b	10.7027 ± 0.0004 Å
c	7.9095 ± 0.0003 Å
α	90°
β	90.741 ± 0.001°
γ	90°
Cell volume	1313.76 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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