Information card for entry 1542505

Structure parameters

• Common name: Limonin
• Chemical name: (4a<i>S</i>,14b<i>R</i>)-12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-1<i>H</i>,3<i>H</i>-oxireno[2,3-<i>d</i>]pyrano[4',3':3,3a]isobenzofuro[5,4-<i>f</i>]isochromene-3,8,10(6<i>H</i>,9a<i>H</i>)-trione
• Formula: C26 H30 O8
• Calculated formula: C26 H30 O8
• SMILES: [C@@]123COC(=O)C[C@@H]1OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@@]31[C@@H](C(=O)O[C@H]2c1cocc1)O3)C)C)(C)C
• Title of publication: Limonin isolated from the seeds of <i>Citrus limetta</i> (Indian sweet lemon)
• Authors of publication: Bauri, A. K.; Foro, Sabine; Nhu, Quynh Nguyen Do
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 2
• Pages of publication: x160172
• a: 8.877 ± 0.001 Å
• b: 14.533 ± 0.002 Å
• c: 17.748 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2289.7 ± 0.5 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes