Information card for entry 2239276

Structure parameters

• Common name: Trichodermaerin
• Chemical name: (4<i>E</i>)-4,9,15,16,16-Pentamethyl-6-oxatetracyclo[10.3.1.0^1,10^.0^5,9^]hexadec-4-ene-7,13-dione
• Formula: C20 H28 O3
• Calculated formula: C20 H28 O3
• SMILES: O=C1OC2=C(C)CC[C@@]34[C@@H]([C@]2(C1)C)C[C@H](C4(C)C)C(=O)C[C@@H]3C
• Title of publication: Trichodermaerin: a diterpene lactone from <i>Trichoderma asperellum</i>
• Authors of publication: Chantrapromma, Suchada; Jeerapong, Chotika; Phupong, Worrapong; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o408 - o409
• a: 9.1703 ± 0.0004 Å
• b: 10.2234 ± 0.0005 Å
• c: 9.2681 ± 0.0004 Å
• α: 90°
• β: 108.539 ± 0.001°
• γ: 90°
• Cell volume: 823.81 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0259
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes