Information card for entry 2021335

Structure parameters

• Common name: 1, neutron data at 170 K, X-ray constrained
• Chemical name: 3-[2-(Pyridin-4-yl)ethyl]pentane-2,4-dione
• Formula: C12 H15 N O2
• Calculated formula: C12 H15 N O2
• Title of publication: Proton disorder in a short intramolecular hydrogen bond investigated by single-crystal neutron diffraction at 2.5 and 170K
• Authors of publication: Truong, Khai-Nghi; Meven, Martin; Englert, Ulli
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 8.8583 ± 0.0007 Å
• b: 11.1031 ± 0.0009 Å
• c: 22.4335 ± 0.0018 Å
• α: 90°
• β: 91.876 ± 0.001°
• γ: 90°
• Cell volume: 2205.3 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.795 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes