Information card for entry 7151343

Structure parameters

• Formula: C18 H13 F N2 O
• Calculated formula: C18 H13 F N2 O
• SMILES: Fc1c(C(=O)C2=NCCc3c4ccccc4[nH]c23)cccc1
• Title of publication: Synthesis, crystal structure and biological activity of beta-carboline based selective CDK4-cyclin D1 inhibitors.
• Authors of publication: García, Marcos D; Wilson, A. James; Emmerson, Daniel P. G.; Jenkins, Paul R.; Mahale, Sachin; Chaudhuri, Bhabatosh
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 24
• Pages of publication: 4478 - 4484
• a: 11.686 ± 0.003 Å
• b: 7.3469 ± 0.0016 Å
• c: 16.098 ± 0.004 Å
• α: 90°
• β: 99.71 ± 0.004°
• γ: 90°
• Cell volume: 1362.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0689
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No