Crystallography Open Database

Information card for entry 4113153

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Structure parameters

Formula	C24 H26 N2 O3
Calculated formula	C24 H26 N2 O3
SMILES	O(C(=O)N[C@@H](C)c1ccccc1)[C@H]1CC(Cc2oc(nc12)c1ccccc1)(C)C
Title of publication	Rationally Designed Ligands for Asymmetric Iridium-Catalyzed Hydrogenation of Olefins
Authors of publication	Klas Källström; Christian Hedberg; Peter Brandt; Annette Bayer; Pher G. Andersson
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14308 - 14309
a	12.932 ± 0.002 Å
b	17.383 ± 0.002 Å
c	19.398 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4360.6 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction 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 all reflections	0.0907
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	4113153.cif
178902	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113153.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113153.cif
65574	2012-09-05	cif/ Adding structures of 4113153 via cif-deposit CGI script.	4113153.cif