Information card for entry 1518236

Structure parameters

• Formula: C13 H27 N O4 S
• Calculated formula: C13 H27 N O4 S
• SMILES: S(C(C)(C)C)(N[C@H](CCO)CC(=O)OC(C)(C)C)=O
• Title of publication: Methyl effect in azumamides provides insight into histone deacetylase inhibition by macrocycles.
• Authors of publication: Maolanon, Alex R.; Villadsen, Jesper S.; Christensen, Niels J.; Hoeck, Casper; Friis, Tina; Harris, Pernille; Gotfredsen, Charlotte H.; Fristrup, Peter; Olsen, Christian A.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2014
• Journal volume: 57
• Journal issue: 22
• Pages of publication: 9644 - 9657
• a: 6.0994 ± 0.0017 Å
• b: 22.475 ± 0.006 Å
• c: 11.962 ± 0.004 Å
• α: 90°
• β: 91.895 ± 0.005°
• γ: 90°
• Cell volume: 1638.9 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.167
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No