Information card for entry 4029221

Structure parameters

• Formula: C16 H16 N2 O5
• Calculated formula: C16 H16 N2 O5
• SMILES: O1[C@@H]2C3=CC[C@H]4C(=O)N(C)C(=O)[C@H]4[C@@H]3[C@H]1[C@@H]1C(=O)N(C)C(=O)[C@H]21.O1[C@H]2C3=CC[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@H]3[C@@H]1[C@H]1C(=O)N(C)C(=O)[C@@H]21
• Title of publication: Furanodendralenes.
• Authors of publication: Fallon, Thomas; Willis, Anthony C; Paddon-Row, Michael N; Sherburn, Michael S
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 3185 - 3193
• a: 11.6839 ± 0.0004 Å
• b: 6.7445 ± 0.0002 Å
• c: 18.861 ± 0.0006 Å
• α: 90°
• β: 102.552 ± 0.002°
• γ: 90°
• Cell volume: 1450.76 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.056
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No