Information card for entry 4036129

Structure parameters

• Formula: C28 H31 N2 O4 S
• Calculated formula: C28 H31 N2 O4 S
• SMILES: C/C(=N\Cc1ccccc1)C(N(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)C(=O)OCCC
• Title of publication: Regioselective Synthesis of Highly Substituted Imidazoles via the Sequential Reaction of Allenyl Sulfonamides and Amines.
• Authors of publication: Yu, Lian; Deng, Yuan; Cao, Jian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4729 - 4735
• a: 9.6614 ± 0.0012 Å
• b: 11.0297 ± 0.0013 Å
• c: 13.6784 ± 0.0016 Å
• α: 102.519 ± 0.002°
• β: 105.735 ± 0.002°
• γ: 102.476 ± 0.002°
• Cell volume: 1309.7 ± 0.3 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: 0.0756
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No