Crystallography Open Database

Information card for entry 1552140

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Structure parameters

Formula	C22 H17 N O
Calculated formula	C22 H17 N O
SMILES	O=C1c2ccccc2CN1c1ccccc1/C=C/c1ccccc1
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	6.0929 ± 0.0007 Å
b	16.8891 ± 0.0017 Å
c	15.9338 ± 0.0019 Å
α	90°
β	91.658 ± 0.005°
γ	90°
Cell volume	1639 ± 0.3 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	0.0579
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552140.cif
217367	2019-08-03	cif/ Adding structures of 1552138, 1552139, 1552140, 1552141, 1552142 via cif-deposit CGI script.	1552140.cif