Information card for entry 2223868

Structure parameters

• Chemical name: 2-Chloromethyl-3-methyl-1-phenylsulfonyl-1<i>H</i>-indole
• Formula: C16 H14 Cl N O2 S
• Calculated formula: C16 H14 Cl N O2 S
• SMILES: c1(ccccc1)S(=O)(=O)n1c(c(c2ccccc12)C)CCl
• Title of publication: 2-Chloromethyl-3-methyl-1-phenylsulfonyl-1<i>H</i>-indole
• Authors of publication: Saravanan, B.; Dhayalan, V.; Mohanakrishnan, A. K.; Chakkaravarthi, G.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2733
• a: 7.9769 ± 0.0006 Å
• b: 10.8064 ± 0.0009 Å
• c: 17.3418 ± 0.0012 Å
• α: 90°
• β: 97.5 ± 0.002°
• γ: 90°
• Cell volume: 1482.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes