Information card for entry 1564689

Structure parameters

• Chemical name: (2<i>R</i>,4<i>S</i>,5<i>S</i>)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate
• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: C=C[C@H](OC)[C@@H](C(=O)[C@H](OC(=O)c1ccccc1)C)C
• Title of publication: (2<i>R</i>,4<i>S</i>,5<i>S</i>)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate
• Authors of publication: Schmidt, Ann-Christin; Iovkova, Lyuba; Hiersemann, Martin
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 9
• Pages of publication: x210951
• a: 8.1297 ± 0.0004 Å
• b: 11.8232 ± 0.0006 Å
• c: 15.7213 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1511.12 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0234
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes