Information card for entry 4022169

Structure parameters

• Formula: C53 H56 N4 O11
• Calculated formula: C53 H56 N4 O11
• SMILES: O1[C@]23[C@H](N(C(=O)[C@@H]3N(C(=O)[C@H]2CC1=O)c1c(c(ccc1)C)C)Cc1ccccc1)CC(=O)C.O1[C@@]23[C@@H](N(C(=O)[C@H]3N(C(=O)[C@@H]2CC1=O)c1c(c(ccc1)C)C)Cc1ccccc1)CC(=O)C.OC.O1[C@@]23[C@@H](N(C(=O)[C@H]3N(C(=O)[C@@H]2CC1=O)c1c(c(ccc1)C)C)Cc1ccccc1)CC(=O)C.O1[C@]23[C@H](N(C(=O)[C@@H]3N(C(=O)[C@H]2CC1=O)c1c(c(ccc1)C)C)Cc1ccccc1)CC(=O)C.OC
• Title of publication: Complexity-Enhancing Acid-Promoted Rearrangement of Tricyclic Products of Tandem Ugi 4CC/Intramolecular Diels-Alder Reaction
• Authors of publication: Alexei Ilyin; Volodymyr Kysil; Mikhail Krasavin; Irina Kurashvili; Alexandre V. Ivachtchenko
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9544 - 9547
• a: 12.3013 ± 0.0017 Å
• b: 25.064 ± 0.004 Å
• c: 30.495 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9402 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2863
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No