Information card for entry 2217008

Structure parameters

• Common name: macrocalyxoformin B
• Chemical name: (1<i>S*</i>,2<i>S*</i>,5<i>R*</i>,8<i>S*</i>,11<i>S*</i>,14<i>R*</i>, 17<i>S*</i>,20<i>R*</i>)-14-Methyl-6-methylene-10,16,18- trioxahexacyclo[12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^]henicosane-7,9-dione
• Formula: C20 H24 O5
• Calculated formula: C20 H24 O5
• SMILES: O=C1O[C@@H]2[C@]3([C@@H]4CC[C@H]5C(=C)C(=O)[C@@]14C5)CO[C@@H]1OC[C@](CC2)([C@H]31)C
• Title of publication: (1<i>S*</i>,2<i>S*</i>,5<i>R*</i>,8<i>S*</i>,11<i>S*</i>,14<i>R*</i>,17<i>S*</i>,20<i>R*</i>)-14-Methyl-6-methylene-10,16,18-trioxahexacyclo[12.5.1.1^5,8^.0^1,11^.0^2,8^.0^17,20^]henicosane-7,9-dione: natural diterpenoid macrocalyxoformin B
• Authors of publication: Shi, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o79 - o79
• a: 7.845 ± 0.001 Å
• b: 13.1365 ± 0.0017 Å
• c: 16.178 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1667.2 ± 0.4 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: 0.0934
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes