Information card for entry 1504335

Structure parameters

• Formula: C25 H26 Cl2 N2 O2
• Calculated formula: C25 H26 Cl2 N2 O2
• SMILES: Clc1cc(C(=O)N([C@@H]2C[C@H]3[C@@H]4N(C(=O)CCC[C@@H]4C2)CC3)c2ccccc2)cc(Cl)c1.Clc1cc(C(=O)N([C@H]2C[C@@H]3[C@H]4N(C(=O)CCC[C@H]4C2)CC3)c2ccccc2)cc(Cl)c1
• 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: 7.7322 ± 0.0005 Å
• b: 8.2825 ± 0.0005 Å
• c: 18.0011 ± 0.0011 Å
• α: 77.605 ± 0.001°
• β: 81.459 ± 0.001°
• γ: 85.056 ± 0.001°
• Cell volume: 1111.71 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No