Information card for entry 2223096

Structure parameters

• Chemical name: 2,2,7-Trichloro-3,4-dihydronaphthalen-1(2<i>H</i>)-one
• Formula: C10 H7 Cl3 O
• Calculated formula: C10 H7 Cl3 O
• SMILES: Clc1ccc2c(c1)C(=O)C(Cl)(Cl)CC2
• Title of publication: 2,2,7-Trichloro-3,4-dihydronaphthalen-1(2<i>H</i>)-one
• Authors of publication: Capuano, Ben; Crosby, Ian T.; Forsyth, Craig M.; Shin, James K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2254
• a: 8.5233 ± 0.0001 Å
• b: 8.0182 ± 0.0002 Å
• c: 14.8698 ± 0.0003 Å
• α: 90°
• β: 102.561 ± 0.001°
• γ: 90°
• Cell volume: 991.9 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes