Information card for entry 2204411

Structure parameters

• Common name: 2-[Hydroxy(4-chlorophenyl)methyl]-cyclopent-2-en-1-one
• Chemical name: 2-[Hydroxy(4-chlorophenyl)methyl]-cyclopent-2-en-1-one
• Formula: C12 H11 Cl O2
• Calculated formula: C12 H11 Cl O2
• SMILES: Clc1ccc(C(O)C2=CCCC2=O)cc1
• Title of publication: 2-[(4-Chlorophenyl)hydroxymethyl]cyclopent-2-en-1-one
• Authors of publication: Huo, Fangjun; Yin, Caixia; Yang, Pin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1775 - o1777
• a: 12.92 ± 0.002 Å
• b: 11.411 ± 0.002 Å
• c: 7.448 ± 0.001 Å
• α: 90°
• β: 99.329 ± 0.002°
• γ: 90°
• Cell volume: 1083.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes