Information card for entry 1520205

Structure parameters

• Formula: C22 H28 Cl N O2 S
• Calculated formula: C22 H28 Cl N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1CC[C@H]([C@H](Cl)CC)[C@H]1CCc1ccccc1.S(=O)(=O)(c1ccc(cc1)C)N1CC[C@@H]([C@@H](Cl)CC)[C@@H]1CCc1ccccc1
• Title of publication: C22H28ClNO2S
• Authors of publication: Dobbs, Adrian; Stephenson, Richard; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 445
• a: 14.7643 ± 0.0007 Å
• b: 13.349 ± 0.0006 Å
• c: 10.3953 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2048.8 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No