Information card for entry 7108475

Structure parameters

• Formula: C15 H18 Cl N O3 S
• Calculated formula: C15 H18 Cl N O3 S
• SMILES: c12c(cc(cc1c(c(C(C)(C)C)[nH]2)C(=O)C)Cl)S(=O)(=O)C
• Title of publication: AlCl3 mediated unexpected migration of sulfonyl groups: regioselective synthesis of 7-sulfonyl indoles of potential pharmacological interest
• Authors of publication: Bagineni Prasad; Raju Adepu; Sandhya Sandra; D. Rambabu; G. Rama Krishna; C. Malla Reddy; Girdhar Singh Deora; Parimal Misra; Manojit Pal
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10434
• a: 10.8154 ± 0.0005 Å
• b: 9.7255 ± 0.0004 Å
• c: 14.9356 ± 0.0007 Å
• α: 90°
• β: 91.808 ± 0.001°
• γ: 90°
• Cell volume: 1570.22 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No