Information card for entry 4033345

Structure parameters

• Chemical name: MFA-MA-148_80K
• Formula: C48 H57 Cl2 N3 O10
• Calculated formula: C48 H57 Cl2 N3 O10
• SMILES: C1(=O)[C@H](C(C)(C)O)NC(=O)[C@@H](Cc2cc(c(c(c2)Cl)OCC(=O)c2ccccc2)Cl)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)C(=CC[C@H](C#CC=C[C@H]([C@@H](c2ccccc2)O1)C)O)C)C.O
• Title of publication: A "Motif-Oriented" Total Synthesis of Nannocystin Ax. Preparation and Biological Assessment of Analogues.
• Authors of publication: Meng, Zhanchao; Souillart, Laetitia; Monks, Brendan; Huwyler, Nikolas; Herrmann, Jennifer; Müller, Rolf; Fürstner, Alois
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 10.286 ± 0.002 Å
• b: 13.899 ± 0.005 Å
• c: 33.15 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4739 ± 3 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 5
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.5636 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No