Crystallography Open Database

Information card for entry 1552139

Preview

Coordinates	1552139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 N O3
Calculated formula	C25 H21 N O3
SMILES	C1(=O)c2ccccc2CN1c1ccccc1/C(=C/c1ccccc1)C(=O)OCC
Title of publication	Site-selective Ru-catalyzed C-H bond alkenylation with biologically relevant isoindolinones: a case of catalyst performance controlled by subtle stereo-electronic effects of the weak directing group
Authors of publication	Yuan, Yu-Chao; Bruneau, Christian; Roisnel, Thierry; Gramage-Doria, Rafael
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	8.2186 ± 0.0003 Å
b	14.7157 ± 0.0008 Å
c	16.7006 ± 0.0007 Å
α	90°
β	93.695 ± 0.003°
γ	90°
Cell volume	2015.61 ± 0.16 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217367 (current)	2019-08-03	cif/ Adding structures of 1552138, 1552139, 1552140, 1552141, 1552142 via cif-deposit CGI script.	1552139.cif