Crystallography Open Database

Information card for entry 4122052

4122051 << 4122052 >> 4122053

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Coordinates	4122052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 N O3
Calculated formula	C25 H25 N O3
SMILES	O=C(N(C)c1ccccc1)[C@@H](OC(=O)CCc1ccccc1)c1cc(ccc1)C
Title of publication	Rh(I)-catalyzed intermolecular hydroacylation: enantioselective cross-coupling of aldehydes and ketoamides.
Authors of publication	Kou, Kevin G. M.; Le, Diane N.; Dong, Vy M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	26
Pages of publication	9471 - 9476
a	9.07 ± 0.0007 Å
b	10.0886 ± 0.0008 Å
c	23.115 ± 0.0018 Å
α	90°
β	91.0402 ± 0.0009°
γ	90°
Cell volume	2114.8 ± 0.3 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 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	0.0368
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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