Information card for entry 7112584

Structure parameters

• Formula: C21 H27 Fe N3 O2
• Calculated formula: C21 H27 Fe N3 O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)c1cn(CCCCCCC(=O)OCC)nn1
• Title of publication: Click JAHAs: conformationally restricted ferrocene-based histone deacetylase inhibitors
• Authors of publication: Spencer, John; Amin, Jahangir; Boddiboyena, Ramesh; Packham, Graham; Cavell, Breeze E.; Syed Alwi, Sharifah S.; Paranal, Ronald M.; Heightman, Tom D.; Wang, Minghua; Marsden, Brian; Coxhead, Peter; Guille, Matthew; Tizzard, Graham J.; Coles, Simon J.; Bradner., James E.
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 61
• a: 51.309 ± 0.006 Å
• b: 7.2426 ± 0.001 Å
• c: 10.7246 ± 0.0012 Å
• α: 90°
• β: 94.098 ± 0.006°
• γ: 90°
• Cell volume: 3975.2 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No