Information card for entry 1502670

Structure parameters

• Formula: C26.5 H33 N O6.5
• Calculated formula: C26.5 H33 N O6.5
• SMILES: O1c2c(NC(=O)[C@@H](OCC=Cc3cc(OC)cc(C1)c3)CCCCCC(=O)OC)cccc2.OC
• Title of publication: Non-natural macrocyclic inhibitors of histone deacetylases: design, synthesis, and activity.
• Authors of publication: Auzzas, Luciana; Larsson, Andreas; Matera, Riccardo; Baraldi, Annamaria; Deschênes-Simard, Benoît; Giannini, Giuseppe; Cabri, Walter; Battistuzzi, Gianfranco; Gallo, Grazia; Ciacci, Andrea; Vesci, Loredana; Pisano, Claudio; Hanessian, Stephen
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2010
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 8387 - 8399
• a: 5.1805 ± 0.0001 Å
• b: 17.2642 ± 0.0004 Å
• c: 28.104 ± 0.0006 Å
• α: 90°
• β: 92.234 ± 0.001°
• γ: 90°
• Cell volume: 2511.63 ± 0.09 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No