Information card for entry 2233643

Structure parameters

• Chemical name: 4,5-Dihydrocyclopenta[<i>b</i>]thiophen-6-one
• Formula: C7 H6 O S
• Calculated formula: C7 H6 O S
• SMILES: s1ccc2CCC(=O)c12
• Title of publication: 4,5-Dihydrocyclopenta[<i>b</i>]thiophen-6-one
• Authors of publication: Hanton, Lyall R.; Moratti, Stephen C.; Shi, Zheng; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o371 - o372
• a: 6.6133 ± 0.0009 Å
• b: 7.4894 ± 0.0011 Å
• c: 13.3213 ± 0.0016 Å
• α: 83.247 ± 0.008°
• β: 86.097 ± 0.007°
• γ: 71.363 ± 0.008°
• Cell volume: 620.54 ± 0.15 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes