Information card for entry 7153536

Structure parameters

• Formula: C28 H41 N3 O5 S2
• Calculated formula: C28 H41 N3 O5 S2
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1[C@H](CN(C[C@H](C(C)C)N(CC1)S(=O)(=O)c1ccc(cc1)C)C(=O)C)C(C)C
• Title of publication: The synthesis of unsymmetrically N-substituted chiral 1,4,7-triazacyclononanesElectronic supplementary information (ESI) available: Molecular modelling methodology. Figs. S1?S4: Lowest energy conformation calculated for the protonated form of 6b, 6b�HOAc, the protonated form of 6a and 6a�HOAc. Figs. S5 and S6: Charge distribution calculated for the protonated forms of 6a and 6b. See http://www.rsc.org/suppdata/ob/b4/b409259g/
• Authors of publication: Scheuermann, J. Erik W.; Sibbons, Kevin F.; Benoit, David M.; Motevalli, Majid; Watkinson, Michael
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 18
• Pages of publication: 2664 - 2670
• a: 7.476 ± 0.0001 Å
• b: 14.31 ± 0.0002 Å
• c: 26.388 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2823.03 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No