Information card for entry 4106105

Structure parameters

• Chemical name: (1S,4aS,8R,8aS)-8-hydroxy-4'-methyl-3,4,4a,5,6,7,8,8a- octahydro-2H-spiro[naphthalene-1,6'-[1,2]oxazine]-4a-carbonitrile
• Formula: C15 H20 N2 O2
• Calculated formula: C15 H20 N2 O2
• SMILES: O[C@H]1[C@H]2[C@]3(ON=CC(=C3)C)CCC[C@]2(CCC1)C#N
• Title of publication: Generation of Anti-trypanosomal Agents through Concise Synthesis and Structural Diversification of Sesquiterpene Analogues
• Authors of publication: Hiroki Oguri; Takahisa Hiruma; Yutaka Yamagishi; Hideaki Oikawa; Aki Ishiyama; Kazuhiko Otoguro; Haruki Yamada; Satoshi Ōmura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7096 - 7105
• a: 8.15817 ± 0.00015 Å
• b: 12.4378 ± 0.0002 Å
• c: 13.4449 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1364.25 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No