Crystallography Open Database

Information card for entry 4034065

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Structure parameters

Formula	C21 H17 N O2
Calculated formula	C21 H17 N O2
SMILES	O=C1c2ccccc2CN1c1ccc(cc1c1ccccc1)OC
Title of publication	Site-Selective Ruthenium-Catalyzed C-H Bond Arylations with Boronic Acids: Exploiting Isoindolinones as a Weak Directing Group.
Authors of publication	Yuan, Yu-Chao; Bruneau, Christian; Roisnel, Thierry; Gramage-Doria, Rafael
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	20
Pages of publication	12893 - 12903
a	8.1193 ± 0.001 Å
b	9.9517 ± 0.0014 Å
c	11.3151 ± 0.0015 Å
α	72.109 ± 0.005°
β	74.999 ± 0.004°
γ	83.021 ± 0.005°
Cell volume	839.53 ± 0.19 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0773
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.2108
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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