Information card for entry 4031159

Structure parameters

• Common name: Compound 5bh
• Formula: C23 H24 Br N2 O5.5
• Calculated formula: C23 H24 Br N2 O5.5
• SMILES: Brc1ccc([C@@H]([C@H](/C(=C2\C(=O)N(c3c2cccc3)C(=O)OC)C)CC)CN(=O)=O)cc1.O
• Title of publication: Vinylogous Reactivity of Oxindoles Bearing Nonsymmetric 3-Alkylidene Groups.
• Authors of publication: Di Iorio, Nicola; Righi, Paolo; Ranieri, Silvia; Mazzanti, Andrea; Margutta, Riccardo G.; Bencivenni, Giorgio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7158 - 7171
• a: 15.584 ± 0.002 Å
• b: 12.3431 ± 0.0019 Å
• c: 13.574 ± 0.002 Å
• α: 90°
• β: 121.346 ± 0.001°
• γ: 90°
• Cell volume: 2229.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No