Information card for entry 2241778

Structure parameters

• Common name: Bergapten
• Chemical name: 4-Methoxy-7<i>H</i>-furo[3,2-<i>g</i>]chromen-7-one
• Formula: C12 H8 O4
• Calculated formula: C12 H8 O4
• SMILES: o1c2c(cc1)c(OC)c1c(oc(=O)cc1)c2
• Title of publication: Crystal structure of bergapten: a photomutagenic and photobiologically active furanocoumarin
• Authors of publication: Bauri, A. K.; Foro, Sabine; Nhu Do, Quynh Nguyen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1194 - 1196
• a: 3.8486 ± 0.0008 Å
• b: 14.676 ± 0.002 Å
• c: 16.866 ± 0.003 Å
• α: 90°
• β: 92.12 ± 0.02°
• γ: 90°
• Cell volume: 952 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes