Information card for entry 2244099

Structure parameters

• Common name: (1a<i>S</i>,3a<i>R</i>,4a<i>S</i>,5a<i>R</i>)-15-Acetoxylinden-7(11),8-trieno-12,8-lactone
• Chemical name: (4a<i>R</i>,5<i>S</i>,5a<i>R</i>,6a<i>S</i>,6b<i>R</i>)-5-(Acetoxymethyl)-4a,5,5a,6,6a,6b-hexahydro-3,6b-dimethylcyclopropa[2,3]indeno[5,6-<i>b</i>]furan-2(4<i>H</i>)-one
• Formula: C17 H20 O4
• Calculated formula: C17 H20 O4
• SMILES: O=C1OC2=C[C@]3([C@H](CC2=C1C)[C@H]([C@H]1[C@@H]3C1)COC(=O)C)C
• Title of publication: Crystal structure and Hirshfeld analysis of (1a<i>S</i>,3a<i>R</i>,4a<i>S</i>,5a<i>R</i>)-15-acetoxylinden-7(11),8-trieno-12,8-lactone
• Authors of publication: Lu, Qiang-Qiang; Shi, Xin-Wei; Zhou, Ya-Fu; Cui, Xin-Ai; Wang, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• Pages of publication: 1 - 0
• a: 6.7641 ± 0.0003 Å
• b: 6.9254 ± 0.0003 Å
• c: 31.4538 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1473.42 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes