Information card for entry 1518235

Structure parameters

• Formula: C15 H33 N O5 S
• Calculated formula: C15 H33 N O5 S
• SMILES: S(=O)(N[C@H](CCO)C(C(=O)OC(C)(C)C)(C)C)C(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: 17.9092 ± 0.0013 Å
• b: 6.1043 ± 0.0005 Å
• c: 17.9815 ± 0.0013 Å
• α: 90°
• β: 102.833 ± 0.002°
• γ: 90°
• Cell volume: 1916.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No