Information card for entry 2005802

Structure parameters

• Chemical name: Methyl (1S,2S)-1-cyano-2-[(S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane- 1-carboxylate
• Formula: C11 H15 N O4
• Calculated formula: C11 H15 N O4
• SMILES: O=C(OC)[C@@]1([C@H](C1)[C@@H]1OC(OC1)(C)C)C#N
• Title of publication: Methyl (1<i>R</i>,2<i>R</i>)- and (1<i>S</i>,2<i>S</i>)-1-Cyano-2-[(<i>S</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
• Authors of publication: Cativiela, C.; Díaz-de-Villegas, M. D.; Gálvez, J. A.; Jiménez, A. I.; López, M. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3210 - 3213
• a: 5.911 ± 0.001 Å
• b: 9.445 ± 0.002 Å
• c: 22.051 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1231.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.104
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections: 0.1897
• Weighted residual factors for significantly intense reflections: 0.1594
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No