Information card for entry 7118255

Structure parameters

• Chemical name: (1,2-dimethyl-3-methylenecyclopropyl)(6-nitrobenzo[d][1,3]dioxol-5-yl)methanol
• Formula: C14 H15 N O5
• Calculated formula: C14 H15 N O5
• SMILES: c1([C@@H](O)[C@@]2(C(=C)[C@H]2C)C)c(N(=O)=O)cc2c(OCO2)c1.c1([C@H](O)[C@]2(C(=C)[C@@H]2C)C)c(N(=O)=O)cc2c(OCO2)c1
• Title of publication: Highly diastereoselective approach to methylenecyclopropanes via boron-homologation/allylboration sequences.
• Authors of publication: Baumann, A. N.; Music, A.; Karaghiosoff, K.; Didier, D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 2529 - 2532
• a: 9.5866 ± 0.0004 Å
• b: 19.5978 ± 0.0006 Å
• c: 7.6285 ± 0.0003 Å
• α: 90°
• β: 111.316 ± 0.005°
• γ: 90°
• Cell volume: 1335.17 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No