Information card for entry 2205710

Structure parameters

• Chemical name: 1-(4-(Hexyloxy)phenyl)pyridin-4(1H)-one monohydrate
• Formula: C17 H23 N O3
• Calculated formula: C17 H23 N O3
• SMILES: O=c1ccn(cc1)c1ccc(OCCCCCC)cc1.O
• Title of publication: 1-[4-(Hexyloxy)phenyl]pyridin-4(1<i>H</i>)-one monohydrate
• Authors of publication: Robinson, Paul D.; Li, Chenguang; Wolf, Jeremy R.; Dyer, Daniel J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1254 - o1256
• a: 17.815 ± 0.005 Å
• b: 8.022 ± 0.003 Å
• c: 12.251 ± 0.003 Å
• α: 90°
• β: 110.09 ± 0.02°
• γ: 90°
• Cell volume: 1644.3 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.158
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.28
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No