Information card for entry 2101449

Structure parameters

• Formula: C18 H20 Cl N O4
• Calculated formula: C18 H20 Cl N O4
• SMILES: Clc1ccc2c(c1)Nc1ccccc1OCCOCCOCCO2
• 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: 11.146 ± 0.004 Å
• b: 12.343 ± 0.002 Å
• c: 13.737 ± 0.008 Å
• α: 90°
• β: 107.92 ± 0.05°
• γ: 90°
• Cell volume: 1798.2 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1532
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.2709
• Weighted residual factors for significantly intense reflections: 0.1749
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No