Information card for entry 4514988

Structure parameters

• Formula: C48 H33 Br2 N O4
• Calculated formula: C48 H33 Br2 N O4
• SMILES: Brc1ccc([C@H]2[C@H]3[C@H](N(Cc4ccccc4)[C@@H](C4([C@@H]3c3ccccc3)C(=O)c3ccccc3C4=O)c3ccc(Br)cc3)OC3=C2C(=O)c2c3cccc2)cc1.Brc1ccc([C@@H]2[C@@H]3[C@@H](N(Cc4ccccc4)[C@H](C4([C@H]3c3ccccc3)C(=O)c3ccccc3C4=O)c3ccc(Br)cc3)OC3=C2C(=O)c2c3cccc2)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: 11.4873 ± 0.0014 Å
• b: 15.744 ± 0.002 Å
• c: 30.126 ± 0.004 Å
• α: 90°
• β: 91.112 ± 0.004°
• γ: 90°
• Cell volume: 5447.4 ± 1.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No