Information card for entry 7151727

Structure parameters

• Formula: C30 H30 Br2 N2 O4
• Calculated formula: C30 H30 Br2 N2 O4
• SMILES: Brc1ccc(cc1)C(=O)N[C@@H]1[C@@H]2[C@H](O)CCN([C@H]1[C@@H](C2)COCc1ccccc1)C(=O)c1ccc(Br)cc1
• Title of publication: Transannular dipolar cycloaddition as an approach towards the synthesis of the core ring system of the sarain alkaloids.
• Authors of publication: Franklin, Andrew I.; Bensa, David; Adams, Harry; Coldham, Iain
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1901 - 1907
• a: 9.5861 ± 0.001 Å
• b: 14.757 ± 0.0015 Å
• c: 19.402 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2744.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No