Information card for entry 7204213

Structure parameters

• Formula: C11 H14 Cl N O
• Calculated formula: C11 H14 Cl N O
• SMILES: Clc1cc(c(O)cc1)/C(=N/CCC)C
• Title of publication: Low barrier hydrogen bonds in sterically modified Schiff bases
• Authors of publication: Filarowski, Aleksander; Koll, Aleksander; Glowiak, Tadeusz
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 4
• Pages of publication: 835
• a: 6.953 ± 0.001 Å
• b: 7.594 ± 0.002 Å
• c: 11.013 ± 0.002 Å
• α: 79.12 ± 0.03°
• β: 83.75 ± 0.03°
• γ: 76.06 ± 0.03°
• Cell volume: 553 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No