Information card for entry 4022168

Structure parameters

• Formula: C35 H35 F2 N3 O5
• Calculated formula: C35 H35 F2 N3 O5
• SMILES: Fc1c(NC(=O)[C@H]2[C@@H]3[C@]4(O[C@@]2(C=C4)C)[C@H](N(C3=O)c2c(c(ccc2)C)C)C(=O)NCc2ccccc2)c(F)ccc1.O=C(C)C.Fc1c(NC(=O)[C@@H]2[C@H]3[C@@]4(O[C@]2(C=C4)C)[C@@H](N(C3=O)c2c(c(ccc2)C)C)C(=O)NCc2ccccc2)c(F)ccc1.O=C(C)C
• 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: 11.9442 ± 0.0017 Å
• b: 14.568 ± 0.002 Å
• c: 19.621 ± 0.003 Å
• α: 81.692 ± 0.003°
• β: 75.114 ± 0.003°
• γ: 69.745 ± 0.003°
• Cell volume: 3089.6 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.119
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No