Information card for entry 2014552

Structure parameters

• Chemical name: 5,6-dimethoxy-2H-furo[2,3-h]-1-benzopyran-2-one
• Formula: C13 H10 O5
• Calculated formula: C13 H10 O5
• SMILES: o1c2c(OC)c(OC)c3ccc(=O)oc3c2cc1
• Title of publication: A pimpinellin monomer and dimer isolated from the roots of <i>Esenbeckia grandiflora</i>
• Authors of publication: Oliveira, P. E. S. de; Conserva, L.M.; De Simone, C.A.; Pereira, M.A.; Malta, V.R.S.; Imbroisi, D.O.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o900 - o902
• a: 3.9069 ± 0.0001 Å
• b: 13.4984 ± 0.0005 Å
• c: 20.936 ± 0.0009 Å
• α: 90°
• β: 91.733 ± 0.002°
• γ: 90°
• Cell volume: 1103.59 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0916
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes