Information card for entry 7153235

Structure parameters

• Formula: C19 H28 Cl N O2 S
• Calculated formula: C19 H28 Cl N O2 S
• SMILES: C[C@@H]([C@@H]1[C@@H](C2CCCCC2)N(CC1)S(=O)(=O)c1ccc(cc1)C)Cl.C[C@H]([C@H]1[C@H](C2CCCCC2)N(CC1)S(=O)(=O)c1ccc(cc1)C)Cl
• Title of publication: A detailed investigation of the aza-Prins reaction.
• Authors of publication: Dobbs, Adrian P.; Guesné, Sebastien J J; Parker, Robert J.; Skidmore, John; Stephenson, Richard A.; Hursthouse, Mike B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 1064 - 1080
• a: 15.4076 ± 0.0003 Å
• b: 12.9924 ± 0.0004 Å
• c: 9.38 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1877.7 ± 0.09 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: 0.0743
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No