Information card for entry 4339002

Structure parameters

• Formula: C16 H17 N O3
• Calculated formula: C16 H17 N O3
• SMILES: N(CC1=CCC=CC1)C(=O)COc1ccc(cc1)C=O
• Title of publication: Strategy to tether organometallic ruthenium-arene anticancer compounds to recombinant human serum albumin.
• Authors of publication: Ang, Wee Han; Daldini, Elisa; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 9048 - 9050
• a: 5.2366 ± 0.0005 Å
• b: 12.6144 ± 0.0019 Å
• c: 21.364 ± 0.002 Å
• α: 90°
• β: 96.086 ± 0.008°
• γ: 90°
• Cell volume: 1403.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No