Information card for entry 4029687

Structure parameters

• Common name: AMHXI-049
• Chemical name: sarpong83
• Formula: C21 H31 N O4
• Calculated formula: C21 H31 N O4
• SMILES: [C@H]1([C@H]2[C@]34CCC[C@]([C@H]3CC[C@@]32CC(=O)[C@H]1CC3=O)(CN=C4)C)O.CCO
• Title of publication: Studies on c20-diterpenoid alkaloids: synthesis of the hetidine framework and its application to the synthesis of dihydronavirine and the atisine skeleton.
• Authors of publication: Hamlin, Amy M.; Lapointe, David; Owens, Kyle; Sarpong, Richmond
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 15
• Pages of publication: 6783 - 6800
• a: 10.9297 ± 0.0003 Å
• b: 7.3691 ± 0.0002 Å
• c: 11.4432 ± 0.0004 Å
• α: 90°
• β: 94.209 ± 0.003°
• γ: 90°
• Cell volume: 919.17 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No