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Information card for entry 4028067
Preview
Coordinates | 4028067.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H23 Cl N2 O4 |
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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 Fobs | No |
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The link is: https://www.crystallography.net/4028067.html
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