Information card for entry 1502031

Structure parameters

• Formula: C13 H20 N O4
• Calculated formula: C13 H20 N O4
• SMILES: [C@@H](C[C@H](CO)[NH3+])(c1ccc(cc1)C)O.C(=O)(C)[O-]
• Title of publication: Expedient and practical synthesis of CERT-dependent ceramide trafficking inhibitor HPA-12 and its analogues.
• Authors of publication: Ďuriš, Andrej; Wiesenganger, Tomáš; Moravčíková, Daniela; Baran, Peter; Kožíšek, Jozef; Daïch, Adam; Berkeš, Dušan
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1642 - 1645
• a: 7.7687 ± 0.0003 Å
• b: 6.0916 ± 0.0002 Å
• c: 14.9497 ± 0.0006 Å
• α: 90°
• β: 98.117 ± 0.004°
• γ: 90°
• Cell volume: 700.39 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0743
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No