Crystallography Open Database

Information card for entry 1532833

Preview

Coordinates	1532833.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dibenzylammonium (3R,6R)-6-methyl-2-oxopiperidine -3-carboxylate
Formula	C21 H28 N2 O4
Calculated formula	C21 H28 N2 O4
SMILES	C[C@@H]1CC[C@H](C(=O)N1)C(=O)[O-].c1(ccccc1)C[NH2+]Cc1ccccc1.O
Title of publication	Synthesis of ((3R,6R)-6-Methylpiperidin-3-yl)methanol via Biocatalytic Transamination and Crystallization-Induced Dynamic Resolution
Authors of publication	Chung, John Y. L.; Marcune, Benjamin; Strotman, Hallena R.; Petrova, Rositza I.; Moore, Jeffrey C.; Dormer, Peter G.
Journal of publication	Organic Process Research & Development
Year of publication	2015
Journal volume	19
Journal issue	10
Pages of publication	1418
a	8.7278 ± 0.0003 Å
b	9.6635 ± 0.0004 Å
c	46.6791 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3937 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0605
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170096 (current)	2015-11-06	cif/ Updating files of 1532833 Original log message: Adding full bibliography for 1532833.cif.	1532833.cif
158828	2015-09-29	cif/ Adding structures of 1532833 via cif-deposit CGI script.	1532833.cif