Information card for entry 1507536

Structure parameters

• Formula: C17 H21 N O4 S
• Calculated formula: C17 H21 N O4 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@H]2[C@@H]1C=C[C@@H]2[C@@H](C(=O)OC)CC)C.S(=O)(=O)(N1c2ccccc2[C@@H]2[C@H]1C=C[C@H]2[C@H](C(=O)OC)CC)C
• Title of publication: 1,4-Pentadienyl-3-sulfonamides: Frameworks for “Disfavored” Radical Cascade Cyclizations
• Authors of publication: Bommezijn, Sacha; Martin, Concepcion Gonzalez; Kennedy, Alan R.; Lizos, Dimitrios; Murphy, John A.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 21
• Pages of publication: 3405
• a: 43.138 ± 0.013 Å
• b: 9.07 ± 0.002 Å
• c: 8.544 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3342.9 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.139
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.2554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No