Information card for entry 7152849

Structure parameters

• Common name: 2-isopropyl-5-methylcyclohexyl-4-(tert-butoxycarbonylamino)-2-methyl-5-phenylpentanoate
• Chemical name: 2-isopropyl-5-methylcyclohexyl-4-(tert-butoxycarbonylamino)-2-methyl-5-phenylpentanoate
• Formula: C27 H43 N O4
• Calculated formula: C27 H43 N O4
• SMILES: O(C(=O)[C@@H](C[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C)[C@@H]1C[C@@H](CC[C@H]1C(C)C)C
• Title of publication: Synthesis and structure-activity relationship studies of novel tubulysin U analogues - effect on cytotoxicity of structural variations in the tubuvaline fragment.
• Authors of publication: Shankar, Sreejith P.; Jagodzinska, Monika; Malpezzi, Luciana; Lazzari, Paolo; Manca, Ilaria; Greig, Iain R.; Sani, Monica; Zanda, Matteo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 2273 - 2287
• a: 9.862 ± 0.002 Å
• b: 10.08 ± 0.002 Å
• c: 27.249 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2708.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No