Information card for entry 2228455

Structure parameters

• Chemical name: 2-Chloro-1-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)ethanone
• Formula: C9 H10 Cl N O S
• Calculated formula: C9 H10 Cl N O S
• SMILES: ClCC(=O)N1CCc2sccc2C1
• Title of publication: 2-Chloro-1-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)ethanone
• Authors of publication: Yang, Chuan-Wei; Yang, Miao; Liu, Deng-Ke; Wang, Ping-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3214
• a: 10.5753 ± 0.0004 Å
• b: 10.8291 ± 0.0004 Å
• c: 8.0679 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 923.94 ± 0.06 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes