Information card for entry 2004271

Structure parameters

• Common name: xanthyletin
• Chemical name: 8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one
• Formula: C14 H12 O3
• Calculated formula: C14 H12 O3
• SMILES: c1(=O)ccc2cc3C=CC(C)(C)Oc3cc2o1
• Title of publication: Xanthyletin
• Authors of publication: Rudiño-Piñera, E.; Juárez-Martínez, G.; Panneerselvam, K.; Soriano-García, M.; Anaya, A. L.; García-Santana, C.; Mata, R.; Sánchez, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2720 - 2722
• a: 8.83 ± 0.001 Å
• b: 11.658 ± 0.002 Å
• c: 11.492 ± 0.002 Å
• α: 90°
• β: 104.25 ± 0.01°
• γ: 90°
• Cell volume: 1146.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1259
• Weighted residual factors for significantly intense reflections: 0.1199
• Goodness-of-fit parameter for all reflections: 1.129
• Goodness-of-fit parameter for significantly intense reflections: 1.172
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No