Information card for entry 2021312

Structure parameters

• Chemical name: 4-[(4-Fluorophenyl)carbonyl]morpholine
• Formula: C11 H12 F N O2
• Calculated formula: C11 H12 F N O2
• SMILES: c1(ccc(cc1)F)C(=O)N1CCOCC1
• Title of publication: Structures and energetic properties of 4-halobenzamides
• Authors of publication: Piontek, Aleksandra; Bisz, Elwira; Dziuk, Błażej; Szostak, Roman; Szostak, Michal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 7.3584 ± 0.0005 Å
• b: 7.2979 ± 0.0005 Å
• c: 37.576 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2017.9 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes