Information card for entry 7155533

Structure parameters

• Chemical name: (7S,8aS)-octahydro-5,5-dimethylindolizin-7-ol 9, acetic acid salt monohydrate
• Formula: C12 H25 N O4
• Calculated formula: C12 H25 N O4
• SMILES: O[C@@H]1CC([NH+]2[C@@H](CCC2)C1)(C)C.[O-]C(=O)C.O
• Title of publication: Enantioselective synthesis of an octahydroindolizine (indolizidine) alcohol using an enzymatic resolution.
• Authors of publication: Zhang, Jing; Kolluri, Rao; Alvarez, Salvador G.; Irving, Mark M.; Singh, Rajinder; Duncton, Matthew A. J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 2953 - 2961
• a: 8.2056 ± 0.0001 Å
• b: 11.9665 ± 0.0002 Å
• c: 13.8857 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1363.47 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No