Information card for entry 7050958

Structure parameters

• Formula: C21 H28 N2 O2 S
• Calculated formula: C21 H28 N2 O2 S
• SMILES: S(=O)(=O)(N1CCN(C[C@@H]1C(C)C)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: The synthesis of C2-symmetric 1,4,7-triazacyclononane ligands derived from chiral aziridines
• Authors of publication: Scheuermann, J. Erik W.; Ronketti, Fiona; Motevalli, Majid; Griffiths, D. Vaughan; Watkinson, Michael
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 1054
• a: 8.18 ± 0.005 Å
• b: 23.468 ± 0.008 Å
• c: 10.149 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1948.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No