Information card for entry 2006047

Structure parameters

• Chemical name: 2-[2,4-(3H,10H)-dioxo-10-(4-tert-butylphenyl)pyrimido[4,5-b]quinolin-3-yl]- benzoic acid
• Formula: C29 H27 N3 O5
• Calculated formula: C29 H27 N3 O5
• SMILES: O=C1N=c2n(c3c(cc2C(=O)N1c1c(cccc1)C(=O)O)cccc3)c1ccc(cc1)C(C)(C)C.OC
• Title of publication: A Novel Function of an Atropisomeric Flavin Model as a Host Compound
• Authors of publication: Kawai, Y.; Kunitomo, J.; Ohno, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 513 - 515
• a: 13.613 ± 0.001 Å
• b: 21.448 ± 0.003 Å
• c: 9.1157 ± 0.0008 Å
• α: 90°
• β: 103.561 ± 0.007°
• γ: 90°
• Cell volume: 2587.3 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.0682
• Goodness-of-fit parameter for all reflections: 1.389
• Goodness-of-fit parameter for significantly intense reflections: 1.786
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No