Information card for entry 2203047

Structure parameters

• Common name: Teuscordin
• Chemical name: 15-hydroxy-15,16-epoxy-6α-neo-cleroda-3,13(16),14-triene-18,19:20,12-diolide
• Formula: C20 H22 O6
• Calculated formula: C20 H22 O6
• SMILES: O[C@@H]1[C@@]23C(=CCC[C@@H]2[C@]2([C@@H](C1)C)C[C@H](OC2=O)c1ccoc1)C(=O)OC3
• Title of publication: A neo-clerodane diterpene from <i>Teucrium tomentosum</i>
• Authors of publication: S. Soundarya Devi; R. Malathi; S. S. Rajan; S. Aravind; G. N. Krishnakumari; K. Ravikumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o117 - o119
• a: 7.7363 ± 0.0007 Å
• b: 9.526 ± 0.0008 Å
• c: 11.8422 ± 0.001 Å
• α: 90°
• β: 96.134 ± 0.002°
• γ: 90°
• Cell volume: 867.73 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes