Information card for entry 2101448

Structure parameters

• Formula: C16 H16 Cl N O3
• Calculated formula: C16 H16 Cl N O3
• SMILES: Clc1ccc2c(c1)Nc1ccccc1OCCOCCO2
• 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: 13.922 ± 0.006 Å
• b: 6.951 ± 0.003 Å
• c: 30.173 ± 0.007 Å
• α: 90°
• β: 93.04 ± 0.03°
• γ: 90°
• Cell volume: 2915.8 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.3347
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections: 0.342
• Weighted residual factors for significantly intense reflections: 0.1907
• Goodness-of-fit parameter for all reflections: 0.97
• Goodness-of-fit parameter for significantly intense reflections: 1.308
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No