Information card for entry 2007856

Structure parameters

• Chemical name: (±)-(1S)-2-(2-Methyl-1,3-dioxolan-2-yl)-1-[(1S)-2-methylenecyclopropyl] ethyl-4-nitro-1-benzenecarboxylate
• Formula: C17 H19 N O6
• Calculated formula: C17 H19 N O6
• SMILES: O=N(=O)c1ccc(cc1)C(=O)O[C@@H](CC1(OCCO1)C)[C@H]1CC1=C.O=N(=O)c1ccc(cc1)C(=O)O[C@H](CC1(OCCO1)C)[C@@H]1CC1=C
• Title of publication: (±)-(1<i>S</i>)-2-(2-Methyl-1,3-dioxolan-2-yl)-1-[(1<i>S</i>)-2-methylenecyclopropyl]-1-ethyl 4-Nitrobenzoate
• Authors of publication: Boffey, Raymond J.; Kilburn, Jeremy D.; Webster, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: IUC9800056
• a: 7.837 ± 0.004 Å
• b: 15.807 ± 0.009 Å
• c: 7.02 ± 0.006 Å
• α: 90.41 ± 0.06°
• β: 108.66 ± 0.05°
• γ: 86.73 ± 0.05°
• Cell volume: 822.5 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.1784
• 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: No