Information card for entry 1520577

Structure parameters

• Common name: Teotihuacanin
• Formula: C20 H20 O6
• Calculated formula: C20 H20 O6
• SMILES: O=C1CC2=C(/C=C\C=C\[C@]3([C@@H]1C)C[C@@H](O)c1ccoc1[C@H]3O)C(=O)OC2
• Title of publication: Teotihuacanin, a Diterpene with an Unusual Spiro-10/6 System from Salvia amarissima with Potent Modulatory Activity of Multidrug Resistance in Cancer Cells.
• Authors of publication: Bautista, Elihú; Fragoso-Serrano, Mabel; Toscano, Rubén A; García-Peña, María Del Rosario; Ortega, Alfredo
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3280 - 3282
• a: 10.1756 ± 0.0004 Å
• b: 12.2477 ± 0.0005 Å
• c: 13.4918 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1681.45 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No