Information card for entry 2203064

Structure parameters

• Chemical name: Methyl (R*,S*)-2-(2'-methylenecyclopropyl)hydroxyacetate
• Formula: C7 H10 O3
• Calculated formula: C7 H10 O3
• SMILES: O[C@@H]([C@H]1C(=C)C1)C(=O)OC.O[C@H]([C@@H]1C(=C)C1)C(=O)OC
• Title of publication: (<i>R</i>*,<i>S</i>*)-Methyl 2-(2'-methylenecyclopropyl)hydroxyacetate
• Authors of publication: Yufit, Dmitrii S.; Bagutski, Viktor; Howard, Judith A.K.; de Meijere, Armin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o40 - o42
• a: 7.2608 ± 0.0002 Å
• b: 5.0643 ± 0.0002 Å
• c: 19.9397 ± 0.0006 Å
• α: 90°
• β: 92.89 ± 0.01°
• γ: 90°
• Cell volume: 732.27 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes