Information card for entry 4514989

Structure parameters

• Formula: C41 H30 Cl N O5
• Calculated formula: C41 H30 Cl N O5
• SMILES: C1(=O)c2ccccc2C(=O)C21[C@H](c1c(cccc1)Cl)C1(C(=O)c3ccccc3C1=O)[C@@H](C[C@@H]2c1ccccc1)Nc1ccc(cc1)OC.C1(=O)c2ccccc2C(=O)C21[C@@H](c1c(cccc1)Cl)C1(C(=O)c3ccccc3C1=O)[C@H](C[C@H]2c1ccccc1)Nc1ccc(cc1)OC
• 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: 10.7296 ± 0.0014 Å
• b: 20.624 ± 0.003 Å
• c: 15.099 ± 0.002 Å
• α: 90°
• β: 92.26 ± 0.003°
• γ: 90°
• Cell volume: 3338.6 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2327
• Residual factor for significantly intense reflections: 0.1195
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.2582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No