Information card for entry 1551419

Structure parameters

• Formula: C37 H50 N2 O11
• Calculated formula: C37 H50 N2 O11
• SMILES: N1C(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC2=C(OC)C(=O)C(=C1C2=O)c1occc1)C)C.O1CCCC1
• Title of publication: Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90
• Authors of publication: Russell R. A. Kitson; Chuan-Hsin Chang; Rui Xiong; Huw E. L. Williams; Adrienne L. Davis; William Lewis; Donna L. Dehn; David Siegel; S. Mark Roe; Chrisostomos Prodromou; David Ross; Christopher J. Moody
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 307 - 314
• a: 10.5002 ± 0.0007 Å
• b: 10.3073 ± 0.001 Å
• c: 16.5868 ± 0.0017 Å
• α: 90°
• β: 93.853 ± 0.008°
• γ: 90°
• Cell volume: 1791.1 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.1233
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No