Crystallography Open Database

Information card for entry 4028066

Preview

Structure parameters

Formula	C15 H18 Cl3 N O3
Calculated formula	C15 H18 Cl3 N O3
SMILES	c1ccccc1COC(=O)N1[C@@H](C)C[C@@](CC1)(C(Cl)(Cl)Cl)O
Title of publication	Stereoselective Synthesis of Spiropiperidines as BACE-1 Aspartyl Protease Inhibitors via Late Stage N-Arylation of a 1,8-Diazaspiro[4.5]dec-3-en-2-one Pharmacophore
Authors of publication	Che-Wah Lee; Ricardo Lira; Jason Dutra; Kevin Ogilvie; Brian T. O'Neill; Michael Brodney; Christopher Helal; Joseph Young; Erik Lachapelle; Subas Sakya; John C. Murray
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2661 - 2669
a	8.1475 ± 0.0001 Å
b	11.0267 ± 0.0002 Å
c	19.1568 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1721.05 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0488
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028066.cif
178459	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028066.cif
94117	2014-01-21	cif/ Adding structures of 4028066 via cif-deposit CGI script.	4028066.cif