Information card for entry 2200717

Structure parameters

• Common name: ludongnin B
• Chemical name: spiro[isobenzofuran-4 (1H),4'(3'H)-[1H-7,9a] methanocyclohepta[c]pyran]-1',3,9'(3aH,4'aH)-trione, octahydro-7a,8'-dimethyl
• Formula: C20 H26 O5
• Calculated formula: C20 H26 O5
• SMILES: O1C(=O)[C@@H]2[C@](CCC[C@]32[C@H]2[C@@]4(C(=O)OC3)C[C@@H](CC2)[C@@H](C4=O)C)(C)C1
• Title of publication: Octahydro-7a,8'-dimethylspiro[isobenzofuran-4(1<i>H</i>),4'(3'<i>H</i>)-[1<i>H</i>-7,9a]methanocyclohepta[<i>c</i>]pyran]-1',3,9'(3a<i>H</i>,4'a<i>H</i>)-trione
• Authors of publication: Shi, Hao; Pan, Yuan Jiang; Zhang, Xue Qin; Yu, Kai Bei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1007 - o1009
• a: 7.569 ± 0.002 Å
• b: 9.397 ± 0.002 Å
• c: 12.31 ± 0.003 Å
• α: 90°
• β: 92.62 ± 0.02°
• γ: 90°
• Cell volume: 874.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1146
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes