Crystallography Open Database

Information card for entry 4110067

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Coordinates	4110067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 Br N O2 S
Calculated formula	C17 H18 Br N O2 S
SMILES	Brc1ccc(S(=O)(=O)N[C@H](c2ccccc2)C(=C\C)\C)cc1
Title of publication	Enantioselective Iridium-Catalyzed Imine Vinylation: Optically Enriched Allylic Amines via Alkyne-Imine Reductive Coupling Mediated by Hydrogen
Authors of publication	Ming-Yu Ngai; Andriy Barchuk; Michael J. Krische
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12644 - 12645
a	10.3477 ± 0.0004 Å
b	9.7315 ± 0.0004 Å
c	17.1742 ± 0.0009 Å
α	90°
β	96.03 ± 0.002°
γ	90°
Cell volume	1719.85 ± 0.13 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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