Crystallography Open Database

Information card for entry 1567550

Preview

Coordinates	1567550.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(Phenylethynyl)indolin-2-one
Formula	C16 H11 N O
Calculated formula	C16 H11 N O
SMILES	O=C1Nc2c(c(C#Cc3ccccc3)ccc2)C1
Title of publication	A switchable redox annulation of 2-nitroarylethanols affording N-heterocycles: photoexcited nitro as a multifunctional handle
Authors of publication	Wang, Bin; Ren, Hongyuan; Cao, Hou-Ji; Lu, Changsheng; Yan, Hong
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	37
Pages of publication	11074 - 11082
a	35.383 ± 0.002 Å
b	35.383 ± 0.002 Å
c	5.235 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	5675.9 ± 0.6 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.1862
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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