Crystallography Open Database

Information card for entry 1518357

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Structure parameters

Formula	C19 H21 N O2 S
Calculated formula	C19 H21 N O2 S
SMILES	S(=O)(=O)(N1C=C[C@H](c2ccccc2)[C@@H](C1)C)c1ccc(cc1)C.S(=O)(=O)(N1C=C[C@@H](c2ccccc2)[C@H](C1)C)c1ccc(cc1)C
Title of publication	[Cp*Ru]-catalyzed selective coupling/hydrogenation
Authors of publication	Labed, I.; Labed, A.; Sun, Y.; Jiang, F.; Achard, M.; Dérien, S.; Kabouche, Z.; Bruneau, C.
Journal of publication	Catal. Sci. Technol.
Year of publication	2015
Journal volume	5
Journal issue	3
Pages of publication	1650
a	9.952 ± 0.002 Å
b	15.043 ± 0.004 Å
c	11.1 ± 0.003 Å
α	90°
β	90.067 ± 0.009°
γ	90°
Cell volume	1661.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0732
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518357.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518357.cif
133077	2015-03-06	cif/ Updating files of 1518357 Original log message: Adding full bibliography for 1518357.cif.	1518357.cif
128101	2014-12-04	cif/ Adding structures of 1518357 via cif-deposit CGI script.	1518357.cif