Information card for entry 7110409

Structure parameters

• Formula: C15 H10 F6 N2 O6
• Calculated formula: C15 H10 F6 N2 O6
• SMILES: O1C([C@@H](N2[C@H]1CC2=O)C(=O)OCc1ccc(N(=O)=O)cc1)(C(F)(F)F)C(F)(F)F.O1C([C@H](N2[C@@H]1CC2=O)C(=O)OCc1ccc(N(=O)=O)cc1)(C(F)(F)F)C(F)(F)F
• Title of publication: Aldehydes and ketones as dipolarophiles: application to the synthesis of oxapenams
• Authors of publication: Andrews, Mark D.; Brown, Giles A.; Charmant, Jonathan P. H.; Peakman, Torren M.; Rebello, Arlene; Walsh, Kenneth E.; Gallagher, Timothy; Hales, Neil J.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 3
• Pages of publication: 249
• a: 11.658 ± 0.001 Å
• b: 8.055 ± 0.001 Å
• c: 34.764 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3264.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No