Information card for entry 7150631

Structure parameters

• Formula: C22 H28 N2 O4
• Calculated formula: C22 H28 N2 O4
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1[C@@H]2C(CCCC1)(C)C)C(=O)OCC)c1ccccc1.N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@H]2C(CCCC1)(C)C)C(=O)OCC)c1ccccc1
• Title of publication: Cascade condensation, cyclization, intermolecular dipolar cycloaddition by multi-component coupling and application to a synthesis of (±)-crispine A
• Authors of publication: Coldham, Iain; Jana, Samaresh; Watson, Luke; Martin, Nathaniel G.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1674 - 1679
• a: 10.8538 ± 0.0005 Å
• b: 10.2423 ± 0.0004 Å
• c: 18.513 ± 0.0007 Å
• α: 90°
• β: 100.106 ± 0.002°
• γ: 90°
• Cell volume: 2026.12 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No