Information card for entry 7154822

Structure parameters

• Formula: C12 H14 N2 O3 S
• Calculated formula: C12 H14 N2 O3 S
• SMILES: c12ccccc1C1(CC1)C(=N\S(=O)(=O)OCC)\N2
• Title of publication: Facile synthesis of aza-spirocyclopropanyl oxindoles by the reaction of 3-(2-bromoethyl)-indole with 2,3-dimethylimidazole-1-sulfonyl azide triflate.
• Authors of publication: Shen, Mei-Hua; Xu, Ke; Sun, Chu-Han; Xu, Hua-Dong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1272 - 1276
• a: 8.3507 ± 0.0013 Å
• b: 8.6494 ± 0.0014 Å
• c: 9.0014 ± 0.0015 Å
• α: 79.307 ± 0.003°
• β: 84.564 ± 0.003°
• γ: 79.146 ± 0.003°
• Cell volume: 626.23 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No