Information card for entry 2002105

Structure parameters

• Formula: C8 H5 Cl2 N O
• Calculated formula: C8 H5 Cl2 N O
• SMILES: O=C1Nc2c(C1(Cl)Cl)cccc2
• Title of publication: Structure of 3,3-dichloro-1<i>H</i>-indol-2(3<i>H</i>)-one
• Authors of publication: Zukerman-Schpector, J.; Pinto, A. Da C.; da Silva, J. F. M.; Barcellos, M. T. F. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 1
• Pages of publication: 173 - 175
• a: 11.224 ± 0.002 Å
• b: 6.182 ± 0.002 Å
• c: 12.6485 ± 0.0002 Å
• α: 90°
• β: 103.16 ± 0.02°
• γ: 90°
• Cell volume: 854.6 ± 0.3 ų
• Cell temperature: 292 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.046
• Goodness-of-fit parameter for significantly intense reflections: 1.44
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No