Information card for entry 2209635

Structure parameters

• Common name: Methoxy rutaretin
• Chemical name: 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-9-methoxy-7H-furo[3,2-g][1]benzopyran- 7-one
• Formula: C15 H16 O5
• Calculated formula: C15 H16 O5
• SMILES: o1c2c(ccc1=O)cc1c(O[C@@H](C1)C(O)(C)C)c2OC
• Title of publication: Methoxyrutaretin, a bioactive furanocoumarin isolated from <i>Trachyspermum stictocarpum</i>
• Authors of publication: Bauri, A. K.; Foro, Sabine; Lindner, Hans J.; Nayak, S. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2900 - o2901
• a: 7.9166 ± 0.0009 Å
• b: 9.741 ± 0.001 Å
• c: 17.435 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1344.5 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• 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: 0.031
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes