Information card for entry 2101450

Structure parameters

• Formula: C20 H26 Cl N O6
• Calculated formula: C20 H26 Cl N O6
• SMILES: Clc1ccc2c(c1)Nc1ccccc1OCCOCCOCCOCCO2.O
• Title of publication: Interesting conformational and substitutional disorder in the crystal structures of three homologous crowns
• Authors of publication: Böcskei, Zs.; Simon, K.; Németh, V.; Ágai, B.; Toke, L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 194 - 200
• a: 12.477 ± 0.003 Å
• b: 12.646 ± 0.004 Å
• c: 13.4267 ± 0.0011 Å
• α: 90°
• β: 102.747 ± 0.012°
• γ: 90°
• Cell volume: 2066.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1782
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections: 0.2713
• Weighted residual factors for significantly intense reflections: 0.1745
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No