Information card for entry 4514983

Structure parameters

• Formula: C47 H30 Br3 N O4
• Calculated formula: C47 H30 Br3 N O4
• SMILES: Brc1ccc(cc1)N1[C@@H]2[C@H]([C@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@@H]1c1ccc(Br)cc1)[C@H](C1=C(c3ccccc3C1=O)O2)c1ccc(Br)cc1.Brc1ccc(cc1)N1[C@H]2[C@@H]([C@@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@H]1c1ccc(Br)cc1)[C@@H](C1=C(c3ccccc3C1=O)O2)c1ccc(Br)cc1
• Title of publication: Construction of Dispiro-Indenone Scaffolds via Domino Cycloaddition Reactions of α,β-Unsaturated Aldimines with 2-Arylidene-1,3-indenediones and 2,2'-(Arylmethylene)bis(1,3-indenediones).
• Authors of publication: Yang, Wen-Juan; Fang, Hui-Lin; Sun, Jing; Yan, Chao-Guo
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 13553 - 13569
• a: 12.801 ± 0.003 Å
• b: 27.4 ± 0.007 Å
• c: 12.949 ± 0.003 Å
• α: 90°
• β: 106.379 ± 0.006°
• γ: 90°
• Cell volume: 4357.5 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.2758
• Residual factor for significantly intense reflections: 0.1157
• Weighted residual factors for significantly intense reflections: 0.2858
• Weighted residual factors for all reflections included in the refinement: 0.3296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No