Information card for entry 7151430

Structure parameters

• Formula: C30 H39 N3 O6 S3
• Calculated formula: C30 H39 N3 O6 S3
• SMILES: S(=O)(=O)(N1C[C@@H](N(S(=O)(=O)c2ccc(cc2)C)CCN(S(=O)(=O)c2ccc(cc2)C)CC1)C(C)C)c1ccc(cc1)C
• Title of publication: The synthesis of an isopropyl substituted 1,4,7-triazacyclononane via an in situ sequential macrocyclisation method
• Authors of publication: Stones, Graham; Argouarch, Gilles; Kennedy, Alan R.; Sherrington, David C.; Gibson, Colin L.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 13
• Pages of publication: 2357
• a: 19.555 ± 0.003 Å
• b: 19.555 ± 0.003 Å
• c: 15.475 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5124.8 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No