Information card for entry 4514985

Structure parameters

• Formula: C48 H33 Br2 N O4
• Calculated formula: C48 H33 Br2 N O4
• SMILES: Brc1c([C@H]2[C@H]3[C@H](N(c4ccc(C)cc4)[C@@H](C4([C@@H]3c3ccccc3)C(=O)c3ccccc3C4=O)c3ccccc3Br)OC3=C2C(=O)c2c3cccc2)cccc1.Brc1c([C@@H]2[C@@H]3[C@@H](N(c4ccc(C)cc4)[C@H](C4([C@H]3c3ccccc3)C(=O)c3ccccc3C4=O)c3ccccc3Br)OC3=C2C(=O)c2c3cccc2)cccc1
• 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: 10.5546 ± 0.0007 Å
• b: 16.9428 ± 0.001 Å
• c: 21.5166 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3847.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No