Information card for entry 2208127

Structure parameters

• Common name: 1,10-dehydrosalviarin
• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: o1ccc([C@@H]2OC(=O)[C@H]3CC[C@@]45[C@@H](C=CC=C4[C@]3(C2)C)C(=O)OC5)c1
• Title of publication: 1,10-Dehydrosalviarin
• Authors of publication: Mattia, Carlo Andrea; De Feo, Vincenzo; Quaranta, Emilia; Bisio, Angela; Romussi, Giovanni; Puliti, Raffaella
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o559 - o562
• a: 8.014 ± 0.007 Å
• b: 11.97 ± 0.012 Å
• c: 17.239 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1654 ± 3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No