Information card for entry 1514947

Structure parameters

• Formula: C32 H29 N O4 S
• Calculated formula: C32 H29 N O4 S
• SMILES: S(=O)(=O)(c1ccccc1)C[C@@H]1N2c3c([C@]([C@H]2c2c1cccc2)(C(=O)OC(C)C)c1ccccc1)cccc3
• Title of publication: Catalytic enantioselective electrocyclic cascades
• Authors of publication: Maciver, Eleanor E.; Knipe, Peter C.; Cridland, Andrew P.; Thompson, Amber L.; Smith, Martin D.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 537
• a: 9.3165 ± 0.0001 Å
• b: 14.3322 ± 0.0001 Å
• c: 19.705 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2631.13 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for all reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0057
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No