Information card for entry 7151051

Structure parameters

• Formula: C24 H33 N O4
• Calculated formula: C24 H33 N O4
• SMILES: Oc1c2c(OC)ccc1NC(=O)C(=CC=CCC(O)CCCCCC=C(C2)C)C
• Title of publication: Synthetic ansamycins prepared by a ring-expanding Claisen rearrangement. Synthesis and biological evaluation of ring and conformational analogues of the Hsp90 molecular chaperone inhibitor geldanamycin.
• Authors of publication: McErlean, Christopher S. P.; Proisy, Nicolas; Davis, Christopher J.; Boland, Nicola A.; Sharp, Swee Y.; Boxall, Kathy; Slawin, Alexandra M. Z.; Workman, Paul; Moody, Christopher J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 531 - 546
• a: 8.8832 ± 0.0012 Å
• b: 10.3813 ± 0.0015 Å
• c: 12.0879 ± 0.0017 Å
• α: 81.631 ± 0.002°
• β: 81.67 ± 0.002°
• γ: 78.225 ± 0.002°
• Cell volume: 1072 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No