Information card for entry 7012344

Structure parameters

• Formula: C18 H27 N3 O3 S
• Calculated formula: C18 H27 N3 O3 S
• SMILES: S(=O)(=O)(N1CCN(CC1)[C@@H]1CCCC[C@H]1NC=O)c1ccc(cc1)C
• Title of publication: Synthesis of C2-symmetric aza- and azaoxa-macrocyclic ligands derived from (1R,2R)-1,2-diaminocyclohexane and their applications in catalysisBased on the presentation given at Dalton Discussion No. 5, 10?12th April 2003, Noordwijkerhout, The Netherlands.
• Authors of publication: Pulacchini, Sonia; Sibbons, Kevin F.; Shastri, Kirtida; Motevalli, Majid; Watkinson, Michael; Wan, Hayley; Whiting, Andrew; Lightfoot, Andrew P.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 10
• Pages of publication: 2043
• a: 11.164 ± 0.002 Å
• b: 11.164 ± 0.002 Å
• c: 14.91 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1858.3 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.2105
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No