Crystallography Open Database

Information card for entry 4115565

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Structure parameters

Formula	C14 H23 N S
Calculated formula	C14 H23 N S
SMILES	S=C(N[C@H](C12CC3CC(C1)CC(C2)C3)C)C
Title of publication	Asymmetric Hydrogenation of Enamides with Rh-BisP* and Rh-MiniPHOS Catalysts. Scope, Limitations, and Mechanism
Authors of publication	Ilya D. Gridnev; Masaya Yasutake; Natsuka Higashi; Tsuneo Imamoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	5268 - 5276
a	10.911 ± 0.001 Å
b	17.975 ± 0.002 Å
c	6.865 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1346.4 ± 0.3 Å³
Cell temperature	298.2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.708
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115565.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115565.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115565.cif
69148	2012-12-03	cif/ Adding structures of 4115565 via cif-deposit CGI script.	4115565.cif