Information card for entry 1574552

Structure parameters

• Common name: 3-Chloropropiophenone
• Chemical name: 3-Chloro-1-phenylpropan-1-one
• Formula: C9 H9 Cl O
• Calculated formula: C9 H9 Cl O
• Title of publication: 3-Chloropropiophenone
• Authors of publication: Sonneck, Marcel; Spannenberg, Anke; Wohlrab, Sebastian; Peppel, Tim
• Journal of publication: IUCrData
• Year of publication: 2025
• Journal volume: 10
• Journal issue: 4
• Pages of publication: x250349
• a: 5.4485 ± 0.0013 Å
• b: 20.347 ± 0.005 Å
• c: 7.486 ± 0.0017 Å
• α: 90°
• β: 102.123 ± 0.004°
• γ: 90°
• Cell volume: 811.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0505
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No