Information card for entry 7153495

Structure parameters

• Formula: C22 H31 Br Cl N O2
• Calculated formula: C22 H31 Br Cl N O2
• SMILES: Brc1ccc(C(=O)OC[C@@H]2[NH+]3CCCC[C@]4(CCC[C@@H](C2)[C@@H]34)CC)cc1.[Cl-].Brc1ccc(C(=O)OC[C@H]2[NH+]3CCCC[C@@]4(CCC[C@H](C2)[C@H]34)CC)cc1.[Cl-]
• Title of publication: Synthesis of the core ring system of the stemona alkaloids by cascade condensation, cyclization, intramolecular cycloaddition.
• Authors of publication: Burrell, Adam J. M.; Watson, Luke; Martin, Nathaniel G.; Oram, Niall; Coldham, Iain
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4530 - 4532
• a: 7.8562 ± 0.0004 Å
• b: 11.9575 ± 0.0006 Å
• c: 23.0397 ± 0.0011 Å
• α: 90°
• β: 95.316 ± 0.003°
• γ: 90°
• Cell volume: 2155.05 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No