Information card for entry 7151339

Structure parameters

• Formula: C18 H11 Br N2 O
• Calculated formula: C18 H11 Br N2 O
• SMILES: Brc1c(C(=O)c2nccc3c4ccccc4[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: 7.5911 ± 0.0012 Å
• b: 14.524 ± 0.002 Å
• c: 26.489 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2920.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No