Information card for entry 4514990

Structure parameters

• Formula: C40 H28 Br N O4
• Calculated formula: C40 H28 Br N O4
• SMILES: Brc1c([C@@H]2C3([C@H](C[C@@H](C42C(=O)c2ccccc2C4=O)Nc2ccccc2)c2ccccc2)C(=O)c2ccccc2C3=O)cccc1.Brc1c([C@H]2C3([C@@H](C[C@H](C42C(=O)c2ccccc2C4=O)Nc2ccccc2)c2ccccc2)C(=O)c2ccccc2C3=O)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: 10.9707 ± 0.0006 Å
• b: 12.8061 ± 0.0008 Å
• c: 14.0208 ± 0.0009 Å
• α: 111.15 ± 0.002°
• β: 98.204 ± 0.002°
• γ: 104.424 ± 0.002°
• Cell volume: 1719.22 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.091
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No