Information card for entry 4029218

Structure parameters

• Formula: C13 H11 N O4
• Calculated formula: C13 H11 N O4
• SMILES: o1cc(cc1)C1=C[C@H]2O[C@@H]1[C@@H]1C(=O)N(C)C(=O)[C@H]21.o1cc(cc1)C1=C[C@@H]2O[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: 13.1092 ± 0.0003 Å
• b: 7.6887 ± 0.0001 Å
• c: 22.7914 ± 0.0004 Å
• α: 90°
• β: 96.0419 ± 0.0009°
• γ: 90°
• Cell volume: 2284.45 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1443
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No