Information card for entry 1519806

Structure parameters

• Formula: C20 H30 Cl N O2 S
• Calculated formula: C20 H30 Cl N O2 S
• SMILES: S(=O)(=O)(N1CC[C@H]([C@H](Cl)CC)[C@H]1C1CCCCC1)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@@H]([C@@H](Cl)CC)[C@@H]1C1CCCCC1)c1ccc(cc1)C
• Title of publication: C20H30Cl1N1O2S1
• Authors of publication: Stephenson, Richard A; Dobbs, Adrian; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 388
• a: 13.0538 ± 0.0003 Å
• b: 15.5288 ± 0.0003 Å
• c: 19.1088 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3873.54 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No