Crystallography Open Database

Information card for entry 4516994

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Structure parameters

Formula	C16 H11 N O2
Calculated formula	C16 H11 N O2
SMILES	O=C1c2n(c3c(c2)c(OC)ccc3)c2c1cccc2
Title of publication	Concise and Efficient Synthesis of Indole-Indolone Scaffolds through MeOTf-Induced Annulation of <i>N</i>-(2-Cyanoaryl)indoles.
Authors of publication	Zou, Song; Liu, Yu; Xi, Chanjuan
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	20
Pages of publication	18734 - 18740
a	7.2824 ± 0.0002 Å
b	8.2333 ± 0.0003 Å
c	9.9984 ± 0.0004 Å
α	97.9 ± 0.003°
β	90.784 ± 0.003°
γ	104.758 ± 0.003°
Cell volume	573.46 ± 0.04 Å³
Cell temperature	169.99 ± 0.11 K
Ambient diffraction temperature	169.99 ± 0.11 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	0.0423
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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