Information card for entry 7153115

Structure parameters

• Formula: C23 H27 Br N2 O6
• Calculated formula: C23 H27 Br N2 O6
• SMILES: BrC1=CC=CN2[C@H]([C@@H]([C@]3([C@H]12)C(=O)Nc1ccccc31)C(=O)OCC)C(=O)OCC.OCC.BrC1=CC=CN2[C@@H]([C@H]([C@@]3([C@@H]12)C(=O)Nc1ccccc31)C(=O)OCC)C(=O)OCC.OCC
• Title of publication: Alkaloid inspired spirocyclic oxindoles from 1,3-dipolar cycloaddition of pyridinium ylides.
• Authors of publication: Day, Jonathan; Uroos, Maliha; Castledine, Richard A.; Lewis, William; McKeever-Abbas, Ben; Dowden, James
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 38
• Pages of publication: 6502 - 6509
• a: 8.5537 ± 0.0012 Å
• b: 9.056 ± 0.0014 Å
• c: 16.2097 ± 0.0017 Å
• α: 83.982 ± 0.011°
• β: 81.361 ± 0.011°
• γ: 67.758 ± 0.014°
• Cell volume: 1147.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1471
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No