Information card for entry 4034241

Structure parameters

• Formula: C21 H22 Cl N O2 S
• Calculated formula: C21 H22 Cl N O2 S
• SMILES: c12ccccc1c(cn2S(=O)(=O)c1ccc(cc1)C)C(/C(=C(Cl)\C)C)C
• Title of publication: Unusual Formation of Cyclopenta[ b]indoles from 3-Indolylmethanols and Alkynes.
• Authors of publication: Gandhi, Soniya; Baire, Beeraiah
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 3904 - 3918
• a: 11.7619 ± 0.001 Å
• b: 22.0327 ± 0.0018 Å
• c: 7.9732 ± 0.0007 Å
• α: 90°
• β: 104.881 ± 0.003°
• γ: 90°
• Cell volume: 1996.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0802
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No