Crystallography Open Database

Information card for entry 4124402

Preview

Coordinates	4124402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 Cl N O4
Calculated formula	C17 H18 Cl N O4
SMILES	[C@](C(=O)Nc1ccc(cc1)Cl)([C@H](C)O)(c1cc(ccc1)OC)O
Title of publication	Enantioselective Oxidation of Alkenes with Potassium Permanganate Catalyzed by Chiral Dicationic Bisguanidinium.
Authors of publication	Wang, Chao; Zong, Lili; Tan, Choon-Hong
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150813122746001
a	6.2685 ± 0.0002 Å
b	13.9005 ± 0.0005 Å
c	18.6052 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1621.17 ± 0.09 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
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	0.0472
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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