Information card for entry 1504337

Structure parameters

• Formula: C18 H20 N2 O
• Calculated formula: C18 H20 N2 O
• SMILES: O=C1N2[C@@H]3[C@H](CCC1)Cc1[nH]c4ccccc4c1[C@@H]3CC2.O=C1N2[C@H]3[C@@H](CCC1)Cc1[nH]c4ccccc4c1[C@H]3CC2
• Title of publication: Explorations ofStemonaAlkaloid-Inspired Analogues: Skeletal Modification and Functional Group Diversification
• Authors of publication: Frankowski, Kevin J.; Neuenswander, Benjamin; Aubé, Jeffrey
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 721
• a: 19.3878 ± 0.001 Å
• b: 5.1046 ± 0.0003 Å
• c: 14.4014 ± 0.0007 Å
• α: 90°
• β: 109.734 ± 0.001°
• γ: 90°
• Cell volume: 1341.56 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No