Information card for entry 7154842

Structure parameters

• Chemical name: 18b
• Formula: C21 H29 F3 N2 O5
• Calculated formula: C21 H29 F3 N2 O5
• SMILES: FC(F)(C(=O)N([C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)(c1ccc(OC)cc1)C)C)F.FC(F)(C(=O)N([C@H](C(=O)N[C@@H](C(=O)OC)C(C)C)C(C)(c1ccc(OC)cc1)C)C)F
• Title of publication: Complementary isonitrile-based multicomponent reactions for the synthesis of diversified cytotoxic hemiasterlin analogues.
• Authors of publication: Lesma, Giordano; Bassanini, Ivan; Bortolozzi, Roberta; Colletto, Chiara; Bai, Ruoli; Hamel, Ernest; Meneghetti, Fiorella; Rainoldi, Giulia; Stucchi, Mattia; Sacchetti, Alessandro; Silvani, Alessandra; Viola, Giampietro
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 48
• Pages of publication: 11633 - 11644
• a: 9.7878 ± 0.0008 Å
• b: 10.215 ± 0.0008 Å
• c: 12.0649 ± 0.001 Å
• α: 93.455 ± 0.002°
• β: 95.974 ± 0.002°
• γ: 109.227 ± 0.002°
• Cell volume: 1127.05 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No