Information card for entry 7151344

Structure parameters

• Formula: C18 H12 N2 O
• Calculated formula: C18 H12 N2 O
• SMILES: O=C(c1nccc2c3ccccc3[nH]c12)c1ccccc1
• 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: 6.223 ± 0.0018 Å
• b: 13.841 ± 0.004 Å
• c: 15.692 ± 0.005 Å
• α: 92.103 ± 0.007°
• β: 93.903 ± 0.005°
• γ: 102.953 ± 0.005°
• Cell volume: 1312.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No