Information card for entry 1520276

Structure parameters

• Formula: C20 H29 N O2 S
• Calculated formula: C20 H29 N O2 S
• SMILES: S(=O)(=O)(N1[C@@H]([C@H](CC1)/C=C/C)C1CCCCC1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]([C@@H](CC1)/C=C/C)C1CCCCC1)c1ccc(cc1)C
• Title of publication: C20H29NO2S
• Authors of publication: Dobbs, Adrian; Stephenson, Richard; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 418
• a: 7.7257 ± 0.0002 Å
• b: 21.1223 ± 0.0007 Å
• c: 11.5315 ± 0.0002 Å
• α: 90°
• β: 96.654 ± 0.002°
• γ: 90°
• Cell volume: 1869.09 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No