Information card for entry 1512058

Structure parameters

• Formula: C12 H13 N O2
• Calculated formula: C12 H13 N O2
• SMILES: C1(=O)CC[C@@H]([C@@H]2Cc3ccccc3N12)O.C1(=O)CC[C@H]([C@H]2Cc3ccccc3N12)O
• Title of publication: SmI2-Mediated Couplings of α-Amino Acid Derivatives. Formal Synthesis of (−)-Pumiliotoxin 251D and (±)-Epiquinamide
• Authors of publication: Pinho, Vagner D.; Procter, David J.; Burtoloso, Antonio C. B.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2434
• a: 9.2293 ± 0.0003 Å
• b: 11.9799 ± 0.0005 Å
• c: 9.5067 ± 0.0003 Å
• α: 90°
• β: 110.433 ± 0.002°
• γ: 90°
• Cell volume: 984.98 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No