Information card for entry 1520203

Structure parameters

• Formula: C22 H28 Cl N O2 S
• Calculated formula: C22 H28 Cl N O2 S
• SMILES: S(=O)(=O)(N1CC[C@@H](Cl)[C@H]([C@@H]1CCc1ccccc1)CC)c1ccc(cc1)C
• Title of publication: C22H28Cl1N1O2S1
• Authors of publication: Dobbs, Adrian; Stephenson, Richard; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 443
• a: 8.9411 ± 0.0003 Å
• b: 11.0719 ± 0.0003 Å
• c: 10.9373 ± 0.0004 Å
• α: 90°
• β: 99.81 ± 0.002°
• γ: 90°
• Cell volume: 1066.91 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No