Information card for entry 4034539

Structure parameters

• Formula: C13 H21 N O3 S
• Calculated formula: C13 H21 N O3 S
• SMILES: CC(C)(C)S(N[C@@H]1C=CC[C@]21C(=O)OCCC2)=O
• Title of publication: Calyciphylline B-type Alkaloids: Evolution of a Synthetic Strategy to (-)-Daphlongamine H.
• Authors of publication: Hugelshofer, Cedric L.; Palani, Vignesh; Sarpong, Richmond
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 14069 - 14091
• a: 6.1765 ± 0.0001 Å
• b: 9.2268 ± 0.0001 Å
• c: 24.6586 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1405.28 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0249
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No