Information card for entry 1507533

Structure parameters

• Formula: C18 H17 Cl N2 O2
• Calculated formula: C18 H17 Cl N2 O2
• SMILES: Clc1c(O)cc(O)cc1.n1ccc(cc1)CCc1ccncc1
• Title of publication: Discrete versus Infinite Molecular Self-Assembly: Control in Crystalline Hydrogen-Bonded Assemblies Based on Resorcinol
• Authors of publication: Papaefstathiou, Giannis S.; MacGillivray, Leonard R.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 24
• Pages of publication: 3835
• a: 9.512 ± 0.002 Å
• b: 10.731 ± 0.002 Å
• c: 16.012 ± 0.004 Å
• α: 90°
• β: 99.919 ± 0.011°
• γ: 90°
• Cell volume: 1610 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections: 0.1539
• Weighted residual factors for significantly intense reflections: 0.1413
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 1.155
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No