Information card for entry 2006949

Structure parameters

• Chemical name: 3-(4,6-dibromo-o-tolyl)-10-(4-tert-butylphenyl)pyrimido[4,5-b]quinoline- 2,4(3H,10H)-dione
• Formula: C29 H27 Br2 N3 O3
• Calculated formula: C29 H27 Br2 N3 O3
• SMILES: Brc1cc(C)c(c(c1)Br)N1C(=O)N=c2c(C1=O)cc1c(n2c2ccc(cc2)C(C)(C)C)cccc1.OC
• Title of publication: First Determination of the Absolute Configuration of an Atropisomeric Flavin Derivative
• Authors of publication: Yasushi Kawai; Jun Kunitomo; Atsuyoshi Ohno
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 77 - 79
• a: 20.913 ± 0.007 Å
• b: 10.868 ± 0.008 Å
• c: 12.03 ± 0.01 Å
• α: 90°
• β: 100.45 ± 0.04°
• γ: 90°
• Cell volume: 2689 ± 3 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for all reflections: 0.828
• Goodness-of-fit parameter for significantly intense reflections: 0.862
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No