Information card for entry 2004513

Structure parameters

• Formula: C17 H23 N O7
• Calculated formula: C17 H23 N O7
• SMILES: C[C@H]1COCCOCCOC[C@@H](OC(=O)c2nc(C(=O)O1)ccc2)C
• Title of publication: Conformational Analysis of (<i>S</i>,<i>S</i>)-Dimethyldiketopyridino-18-crown-6
• Authors of publication: Böcskei, Z.; Keserü, G. M.; Menyhárd, D.; Huszthy, P.; Bradshaw, J. S.; Izatt, R. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 463 - 466
• a: 9.463 ± 0.005 Å
• b: 42.025 ± 0.004 Å
• c: 9.089 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3615 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1589
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections: 0.3983
• Weighted residual factors for significantly intense reflections: 0.1682
• Goodness-of-fit parameter for all reflections: 1.155
• Goodness-of-fit parameter for significantly intense reflections: 1.282
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No