Information card for entry 2015845

Structure parameters

• Chemical name: 1-Benzyl-3,3-dichloro-1H-indol-2(3H)-one
• Formula: C15 H11 Cl2 N O
• Calculated formula: C15 H11 Cl2 N O
• SMILES: C1(=O)C(c2ccccc2N1Cc1ccccc1)(Cl)Cl
• Title of publication: 1-Benzyl-3,3-dichloro-1<i>H</i>-indol-2(3<i>H</i>)-one
• Authors of publication: Lotter, A. N. C.; Fernandes, M. A.; Otterlo, W. A. L. van; Koning, C. B. de
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o157 - o159
• a: 10.4847 ± 0.0013 Å
• b: 14.4641 ± 0.0018 Å
• c: 9.2203 ± 0.0011 Å
• α: 90°
• β: 107.244 ± 0.002°
• γ: 90°
• Cell volume: 1335.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes