Information card for entry 4515915

Structure parameters

• Chemical name: Methyl (1a<i>S</i>,4a<i>R</i>,5<i>R</i>,7a<i>R</i>)-5-methyl-2-oxo- octahydrocyclopropa[<i>d</i>]indene- 4a-carboxylate
• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: [C@]12(CCC(=O)[C@@H]3[C@@]1(CC[C@H]2C)C3)C(=O)OC
• Title of publication: Stereoselective Total Syntheses of Acutifolone A, Bisacutifolone A and B, Pinguisenol, and Isonaviculol.
• Authors of publication: Yadav, Jhillu Singh; Singh, Shweta; Das, Saibal
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 636 - 647
• a: 7.1234 ± 0.0017 Å
• b: 7.7506 ± 0.0019 Å
• c: 21.457 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1184.7 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No