Information card for entry 1506139

Structure parameters

• Formula: C15 H18 N2 O4
• Calculated formula: C15 H18 N2 O4
• SMILES: N12CCC[C@H]([C@@H]1CCC2)OC(=O)c1ccc(cc1)N(=O)=O.N12CCC[C@@H]([C@H]1CCC2)OC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Proposed biogenetic origin of secu'amamine A from allosecurinine: a model study to support the intermediacy of the putative aziridinium ion.
• Authors of publication: Magnus, Philip; Padilla, Angela I.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 16
• Pages of publication: 3569 - 3571
• a: 12.0635 ± 0.0006 Å
• b: 9.7402 ± 0.0006 Å
• c: 25.188 ± 0.002 Å
• α: 90°
• β: 98.39 ± 0.003°
• γ: 90°
• Cell volume: 2927.9 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1934
• Residual factor for significantly intense reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 2.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No