Information card for entry 2310129

Structure parameters

• Common name: 2-methyl-1,3-cyclopentanedione
• Chemical name: 2-methyl-1,3-cyclopentanedione
• Formula: C6 H8 O2
• Calculated formula: C6 H8 O2
• SMILES: CC1=C(O)CCC1=O
• Title of publication: Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond.
• Authors of publication: Nassour, Ayoub; Kubicki, Maciej; Wright, Jonathan; Borowiak, Teresa; Dutkiewicz, Grzegorz; Lecomte, Claude; Jelsch, Christian
• Journal of publication: Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 197 - 211
• a: 12.402 ± 0.003 Å
• b: 6.47 ± 0.002 Å
• c: 6.321 ± 0.002 Å
• α: 90°
• β: 93.69 ± 0.02°
• γ: 90°
• Cell volume: 506.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections included in the refinement: 0.0307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.21784 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes