Information card for entry 7152850

Structure parameters

• Chemical name: Ethyl 2-(3-(tert-butoxycarbonylamino)-4-methylpentanoyl) thiazole-4-carboxylate
• Formula: C17 H28 N2 O5 S
• Calculated formula: C17 H28 N2 O5 S
• 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: 12.756 ± 0.005 Å
• b: 15.696 ± 0.005 Å
• c: 10.018 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.51 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1983.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No