Information card for entry 2225115

Structure parameters

• Common name: atalaphylline
• Chemical name: 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)acridin-9(10<i>H</i>)-one
• Formula: C23 H25 N O4
• Calculated formula: C23 H25 N O4
• SMILES: Oc1c(c(O)c(c2Nc3c(C(=O)c12)cccc3O)CC=C(C)C)CC=C(C)C
• Title of publication: Redetermination and absolute configuration of atalaphylline
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o252 - o253
• a: 5.0838 ± 0.0001 Å
• b: 15.0262 ± 0.0003 Å
• c: 24.6412 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1882.35 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes