Information card for entry 2241594

Structure parameters

• Chemical name: 9-Hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-7<i>H</i>-furo[3,2-<i>g</i>]chromen-7-one
• Formula: C14 H12 O4
• Calculated formula: C14 H12 O4
• SMILES: O1c2c(C[C@H]1C(=C)C)cc1c(oc(=O)cc1)c2O
• Title of publication: Crystal structure of a photobiologically active furanocoumarin from <i>Artemisia reticulata</i>
• Authors of publication: Bauri, A. K.; Foro, Sabine; Nguyen Do, Nhu Quynh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 463 - 466
• a: 7.2738 ± 0.0009 Å
• b: 21.426 ± 0.002 Å
• c: 8.0152 ± 0.0009 Å
• α: 90°
• β: 100.88 ± 0.01°
• γ: 90°
• Cell volume: 1226.7 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes