Information card for entry 2018246

Structure parameters

• Common name: Plumeridoid C
• Chemical name: (2'R,3R,4R,4aS,7aR)-methyl 3-hydroxy-4'-[(S)-1-hydroxyethyl]-5'-oxo- 3,4,4a,7a-tetrahydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
• Formula: C15 H18 O7
• Calculated formula: C15 H18 O7
• SMILES: O=C(OC)[C@H]1[C@@H](OC[C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@@H](O)C)O
• Title of publication: Plumeridoid C from the Amazonian traditional medicinal plant <i>Himatanthus sucuuba</i>
• Authors of publication: Waltenberger, Birgit; Rollinger, Judith M.; Griesser, Ulrich J.; Stuppner, Hermann; Gelbrich, Thomas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o409 - o412
• a: 9.6736 ± 0.0002 Å
• b: 7.6203 ± 0.0001 Å
• c: 10.6303 ± 0.0002 Å
• α: 90°
• β: 107.142 ± 0.002°
• γ: 90°
• Cell volume: 748.81 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes