Information card for entry 7127583

Structure parameters

• Formula: C21 H24 N2 O4 S2
• Calculated formula: C21 H24 N2 O4 S2
• SMILES: S(=O)(=O)(N1C(c2[nH]c3ccccc3c2CC1)(C)CS(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Rapid synthesis of azepinoindole derivatives from tryptamine sulfonamides and bromoallyl sulfones <i>via</i> an acid-mediated cyclization and rearrangement.
• Authors of publication: Gurram, Ravikumar; Nanubolu, Jagadeesh Babu; Menon, Rajeev S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 635 - 638
• a: 12.745 ± 0.003 Å
• b: 8.2887 ± 0.0017 Å
• c: 20.697 ± 0.004 Å
• α: 90°
• β: 104.665 ± 0.003°
• γ: 90°
• Cell volume: 2115.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0563
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No