Crystallography Open Database

Information card for entry 4028067

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Structure parameters

Formula	C16 H23 Cl N2 O4
Calculated formula	C16 H23 Cl N2 O4
SMILES	c1ccccc1COC(=O)N1CC[C@@](C[C@@H]1C)(C(=O)OC)[NH3+].[Cl-]
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	9.1205 ± 0.0016 Å
b	10.177 ± 0.0017 Å
c	39.051 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3624.7 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0672
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4028067.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.	4028067.cif
94118	2014-01-21	cif/ Adding structures of 4028067 via cif-deposit CGI script.	4028067.cif