Information card for entry 4516152

Structure parameters

• Formula: C22 H21 N O2 S
• Calculated formula: C22 H21 N O2 S
• SMILES: s1c(c(c2c3ccccc3n(C)c12)c1cc(OC)ccc1)CCC(=O)C
• Title of publication: Synthesis of Functionalized Thieno[2,3-<i>b</i>]indoles via One-Pot Reaction of Indoline-2-thiones with Morita-Baylis-Hillman and Rauhut-Currier Adducts of Nitroalkenes.
• Authors of publication: Mane, Vaijinath; Baiju, Thekke V.; Namboothiri, Irishi N. N.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 17617 - 17628
• a: 11.8883 ± 0.0003 Å
• b: 7.4114 ± 0.0003 Å
• c: 20.6224 ± 0.0007 Å
• α: 90°
• β: 95.281 ± 0.003°
• γ: 90°
• Cell volume: 1809.31 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No