Information card for entry 2223233

Structure parameters

• Chemical name: 5-Bromo-2,3-dihydro-1<i>H</i>-cyclopenta[<i>a</i>]naphthalen-1-one
• Formula: C13 H9 Br O
• Calculated formula: C13 H9 Br O
• SMILES: O=C1CCc2c1c1ccccc1c(c2)Br
• Title of publication: 5-Bromo-2,3-dihydro-1<i>H</i>-cyclopenta[<i>a</i>]naphthalen-1-one
• Authors of publication: Zhang, Liang; Sun, Di; Gao, Xiang-Zhi; Xie, Su-Yuan; Huang, Rong-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2174
• a: 7.369 ± 0.002 Å
• b: 9.986 ± 0.003 Å
• c: 14.177 ± 0.005 Å
• α: 87.763 ± 0.006°
• β: 78.991 ± 0.006°
• γ: 87.154 ± 0.007°
• Cell volume: 1022.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes