Information card for entry 4503375

Structure parameters

• Formula: C17 H20 Cl N O
• Calculated formula: C17 H20 Cl N O
• SMILES: Clc1c(C(=O)NC23CC4CC(CC(C2)C4)C3)cccc1
• Title of publication: The NH···X (X = Cl, Br, and I) Hydrogen-Bonding Pattern in Aromatic Amides: A Crystallographic and1H NMR Study
• Authors of publication: Zhu, Yuan-Yuan; Yi, Hui-Ping; Li, Chuang; Jiang, Xi-Kui; Li, Zhan-Ting
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 1294
• a: 22.796 ± 0.008 Å
• b: 9.847 ± 0.003 Å
• c: 13.788 ± 0.004 Å
• α: 90°
• β: 108.889 ± 0.009°
• γ: 90°
• Cell volume: 2928.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.1015
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.2562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No