Crystallography Open Database

Information card for entry 1548529

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Structure parameters

Formula	C22 H31 Cl2 N
Calculated formula	C22 H31 Cl2 N
SMILES	ClCCCC[C@@H](CC[NH+](Cc1ccccc1)Cc1ccccc1)C.[Cl-]
Title of publication	A direct approach to amines with remote stereocenters by enantioselective CuH-catalysed reductive relay hydroamination
Authors of publication	Shaolin Zhu; Nootaree Niljianskul; Stephen L. Buchwald
Journal of publication	Nature Chemistry
Year of publication	2016
Journal volume	8
Pages of publication	144 - 150
a	6.7424 ± 0.0005 Å
b	17.1958 ± 0.0014 Å
c	9.2973 ± 0.0007 Å
α	90°
β	102.425 ± 0.0017°
γ	90°
Cell volume	1052.69 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0351
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548529.cif
204449	2017-12-21	cif/ Adding structures of 1548529 via cif-deposit CGI script.	1548529.cif