Information card for entry 4500087

Structure parameters

• Formula: C21 H28 Cl N O5
• Calculated formula: C21 H28 Cl N O5
• SMILES: N1(C)CCC=CCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O.CC(=O)C
• Title of publication: Targeting the Hsp90 molecular chaperone with novel macrolactams. Synthesis, structural, binding, and cellular studies.
• Authors of publication: Day, James E. H.; Sharp, Swee Y.; Rowlands, Martin G.; Aherne, Wynne; Hayes, Angela; Raynaud, Florence I.; Lewis, William; Roe, S. Mark; Prodromou, Chrisostomos; Pearl, Laurence H.; Workman, Paul; Moody, Christopher J.
• Journal of publication: ACS chemical biology
• Year of publication: 2011
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 1339 - 1347
• a: 11.859 ± 0.003 Å
• b: 12.047 ± 0.004 Å
• c: 16.767 ± 0.005 Å
• α: 70.009 ± 0.004°
• β: 74.84 ± 0.004°
• γ: 68.7 ± 0.004°
• Cell volume: 2071.4 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.3166
• Weighted residual factors for all reflections included in the refinement: 0.3317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No