Crystallography Open Database

Information card for entry 4133998

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Structure parameters

Formula	C28 H29 N O2
Calculated formula	C28 H29 N O2
SMILES	O([C@@H](c1c(c2nccc3ccccc23)c2ccccc2c(OC)c1)C)C1CCCCC1
Title of publication	Ir-Catalyzed Atroposelective Desymmetrization of Heterobiaryls: Hydroarylation of Vinyl Ethers and Bicycloalkenes.
Authors of publication	Romero-Arenas, Antonio; Hornillos, Valentín; Iglesias-Sigüenza, Javier; Fernández, Rosario; López-Serrano, Joaquín; Ros, Abel; Lassaletta, José M
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	8.2839 ± 0.0012 Å
b	15.462 ± 0.002 Å
c	17.793 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2279 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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 all reflections	0.0328
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4133998.cif
247134	2020-01-24	cif/ Adding structures of 4133998 via cif-deposit CGI script.	4133998.cif