Information card for entry 7061524

Structure parameters

• Formula: C25 H20 Cl N O8
• Calculated formula: C25 H20 Cl N O8
• SMILES: c12ccc(cc1[C@H]1[C@@]34C(=O)c5ccccc5[C@]3(O2)OC(=O)[C@@]4(CC(=O)OC)N[C@@H]1C(=O)OCC)Cl.c12ccc(cc1[C@@H]1[C@]34C(=O)c5ccccc5[C@@]3(O2)OC(=O)[C@]4(CC(=O)OC)N[C@H]1C(=O)OCC)Cl
• Title of publication: Convenient construction of polycyclic architectures via multicomponent reaction of amino acids, dialkyl but-2-ynedioates and 2-(o-hydroxyarylidene)-1,3-indanediones
• Authors of publication: Liu, Xueyan; Sun, Jing; Yan, Chao-Guo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 11877 - 11882
• a: 10.7735 ± 0.0005 Å
• b: 27.2243 ± 0.0014 Å
• c: 8.3743 ± 0.0004 Å
• α: 90°
• β: 112.427 ± 0.0015°
• γ: 90°
• Cell volume: 2270.41 ± 0.19 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: 0.0613
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No