Information card for entry 4516153

Structure parameters

• Formula: C28 H33 N3 O4 S
• Calculated formula: C28 H33 N3 O4 S
• SMILES: s1c(N(NC(=O)OC(C)C)C(=O)OC(C)C)c(c2ccc(cc2)C)c2c3ccccc3n(c12)CCC
• 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: 15.959 ± 0.005 Å
• b: 8.47 ± 0.002 Å
• c: 21.482 ± 0.006 Å
• α: 90°
• β: 108.034 ± 0.004°
• γ: 90°
• Cell volume: 2761.1 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No