Information card for entry 4103579

Structure parameters

• Formula: C29 H45 N5 O6
• Calculated formula: C29 H45 N5 O6
• SMILES: O1[C@H]([C@@H](C)CN(C(=O)CCCn2nnc(c2)C1)[C@H](C)COCc1ccc(OC)cc1)CN(C)C(=O)OC(C)(C)C
• Title of publication: An Aldol-Based Build/Couple/Pair Strategy for the Synthesis of Medium- and Large-Sized Rings: Discovery of Macrocyclic Histone Deacetylase Inhibitors
• Authors of publication: Lisa A. Marcaurelle; Eamon Comer; Sivaraman Dandapani; Jeremy R. Duvall; Baudouin Gerard; Sarathy Kesavan; Maurice D. Lee; Haibo Liu; Jason T. Lowe; Jean-Charles Marie; Carol A. Mulrooney; Bhaumik A. Pandya; Ann Rowley; Troy D. Ryba; Byung-Chul Suh; Jingqiang Wei; Damian W. Young; Lakshmi B. Akella; Nathan T. Ross; Yan-Ling Zhang; Daniel M. Fass; Surya A. Reis; Wen-Ning Zhao; Stephen J. Haggarty; Michelle Palmer; Michael A. Foley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16962 - 16976
• a: 10.7412 ± 0.0003 Å
• b: 9.4434 ± 0.0002 Å
• c: 14.6583 ± 0.0004 Å
• α: 90°
• β: 92.428 ± 0.001°
• γ: 90°
• Cell volume: 1485.51 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0249
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No