Information card for entry 1506252

Structure parameters

• Formula: C22 H17 N O4 S
• Calculated formula: C22 H17 N O4 S
• SMILES: S(=O)(=O)(n1cc2c3c(cccc13)C1=C[C@H]3O[C@@H]1[C@H](C3)C2=O)c1ccc(cc1)C.S(=O)(=O)(n1cc2c3c(cccc13)C1=C[C@@H]3O[C@H]1[C@@H](C3)C2=O)c1ccc(cc1)C
• Title of publication: A synthesis of the welwistatin core.
• Authors of publication: Lauchli, Ryan; Shea, Kenneth J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5287 - 5289
• a: 13.9922 ± 0.0013 Å
• b: 15.3095 ± 0.0014 Å
• c: 8.5436 ± 0.0008 Å
• α: 90°
• β: 98.035 ± 0.002°
• γ: 90°
• Cell volume: 1812.2 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No