Crystallography Open Database

Information card for entry 1552138

Preview

Coordinates	1552138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O2
Calculated formula	C18 H15 N O2
SMILES	O=C1c2ccccc2CN1c1ccccc1/C=C/C(=O)C
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	6.1964 ± 0.0007 Å
b	8.1764 ± 0.0008 Å
c	14.4347 ± 0.0016 Å
α	94.139 ± 0.004°
β	93.272 ± 0.004°
γ	107.361 ± 0.003°
Cell volume	693.81 ± 0.13 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	0.0565
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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

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.	1552138.cif