Information card for entry 2200569

Structure parameters

• Common name: Ludongnin
• Chemical name: octahydro-5'-hydroxy-7a-methyl-8'- methylene-spiro[ isobenzofuran-4( 1H ), 4' ( 3'H )-[ 1H-7, 9a ] methanocyclohepta[c]pyran ]-1', 3, 9'( 3aH, 4'aH )-trione
• Formula: C20 H24 O6
• Calculated formula: C20 H24 O6
• SMILES: O[C@H]1[C@@H]2[C@@]3(C(=O)OC[C@@]42CCC[C@@]2([C@H]4C(=O)OC2)C)C[C@@H](C1)C(=C)C3=O
• Title of publication: Natural diterpenoid ludongnin, octahydro-5'-hydroxy-7a-methyl-8'-methylenespiro[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; Jin, Zhi Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o685 - o687
• a: 7.2397 ± 0.0013 Å
• b: 36.724 ± 0.008 Å
• c: 7.304 ± 0.002 Å
• α: 90°
• β: 115.69 ± 0.02°
• γ: 90°
• Cell volume: 1750 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes