Information card for entry 7151342

Structure parameters

• Formula: C18 H13 Br N2 O
• Calculated formula: C18 H13 Br N2 O
• SMILES: Brc1c(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: 23.342 ± 0.004 Å
• b: 7.5017 ± 0.0014 Å
• c: 17.36 ± 0.003 Å
• α: 90°
• β: 103.055 ± 0.003°
• γ: 90°
• Cell volume: 2961.2 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No