Information card for entry 7129276

Structure parameters

• Formula: C15 H15 Cl O2
• Calculated formula: C15 H15 Cl O2
• SMILES: c1(ccc(cc1)Cl)C1=CC(=C(C1)C(=O)OCC)C
• Title of publication: Organometallic Small Molecule Kinase Inhibitors – Direct Incorporation of Re and 99mTc into Opaganib®
• Authors of publication: Alberto, Roger; Lengacher, Raphael; Wang, Youchao; Braband, Henrik; Blacque, Olivier; Gasser, Gilles
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 25.9451 ± 0.0007 Å
• b: 4.2425 ± 0.0001 Å
• c: 11.7127 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1289.24 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No