Information card for entry 1545502

Structure parameters

• Chemical name: <i>N</i>-[(3-Bromo-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl]-4-fluoroaniline
• Formula: C21 H16 Br F N2 O2 S
• Calculated formula: C21 H16 Br F N2 O2 S
• SMILES: c1(ccc(cc1)NCc1c(c2c(cccc2)n1S(=O)(=O)c1ccccc1)Br)F
• Title of publication: <i>N</i>-[(3-Bromo-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl]-4-fluoroaniline
• Authors of publication: Yadav, C. Suresh; Viswanathan, Vijayan; Kannadasan, Sathananthan; Velmurugan, Devadasan
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170147
• a: 8.1732 ± 0.0005 Å
• b: 10.5828 ± 0.0007 Å
• c: 12.1781 ± 0.0008 Å
• α: 113.699 ± 0.001°
• β: 94.617 ± 0.001°
• γ: 99.203 ± 0.001°
• Cell volume: 939.81 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes