Crystallography Open Database

Information card for entry 1543359

Preview

Coordinates	1543359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N O2
Calculated formula	C20 H25 N O2
SMILES	N(c1cccc2ccccc12)C(=O)O[C@@H]([C@@H](CC)C)C(=C)CC
Title of publication	Stereoselective Rh-Catalyzed Hydrogenative Desymmetrization of Achiral Substituted 1,4-Dienes.
Authors of publication	Fernández-Pérez, Héctor; Lao, Joan R.; Vidal-Ferran, Anton
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2836 - 2839
a	9.3889 ± 0.0011 Å
b	11.6277 ± 0.0014 Å
c	16.0269 ± 0.0018 Å
α	90°
β	96.069 ± 0.004°
γ	90°
Cell volume	1739.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1277
Residual factor for significantly intense reflections	0.0903
Weighted residual factors for significantly intense reflections	0.2405
Weighted residual factors for all reflections included in the refinement	0.2703
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
184962 (current)	2016-08-05	cif/ Updating files of 1543359 Original log message: Adding full bibliography for 1543359.cif.	1543359.cif
183107	2016-05-28	cif/ Adding structures of 1543359 via cif-deposit CGI script.	1543359.cif