Information card for entry 7151035

Structure parameters

• Formula: C36 H47 N O8 S
• Calculated formula: C36 H47 N O8 S
• SMILES: s1cc(nc1C)/C=C([C@H]1OC(=O)C[C@H](O)[C@](C(=O)[C@H]([C@H](O)[C@H](CCC[C@]2(O[C@H]2C1)COC(=O)c1ccccc1)C)C)(C)CC=C)\C
• Title of publication: Design, synthesis and biological evaluation of bridged epothilone D analogues
• Authors of publication: Chen, Qiao-Hong; Ganesh, Thota; Brodie, Peggy; Slebodnick, Carla; Jiang, Yi; Banerjee, Abhijit; Bane, Susan; Snyder, James P.; Kingston, David G. I.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 24
• Pages of publication: 4542 - 4552
• a: 6.008 ± 0.0011 Å
• b: 17.848 ± 0.002 Å
• c: 30.989 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3323 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1304
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No