Information card for entry 2232542

Structure parameters

• Common name: tuberostemoamide hemihydrate
• Chemical name: (1'<i>S</i>,2<i>R</i>,2'<i>R</i>,3'<i>S</i>,6'<i>R</i>)-3'-ethyl-4-methyl- 5<i>H</i>-5'-oxa-10'-azaspiro[furan-2,4'-tricyclo[8.3.0.0^2,6^]tridecane]- 5,11'-dione hemihydrate
• Formula: C17 H24 N O4.5
• Calculated formula: C17 H24 N O4.5
• SMILES: O=C1CC[C@@H]2N1CCC[C@H]1O[C@@]3(OC(=O)C(=C3)C)[C@H]([C@H]21)CC.O
• Title of publication: Tuberostemoamide hemihydrate
• Authors of publication: Zhang, Rong-Rong; Ma, Zhi-Guo; Li, Guo-Qiang; But, Paul Pui-Hay; Jiang, Ren-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3056
• a: 8.6412 ± 0.0002 Å
• b: 10.7998 ± 0.0002 Å
• c: 36.1685 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3375.36 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.053
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes