Information card for entry 1512369

Structure parameters

• Formula: C31 H29 N O2 S
• Calculated formula: C31 H29 N O2 S
• SMILES: S(=O)(=O)(N1[C@@H]([C@H](C[C@@H]1c1ccccc1)c1ccccc1)/C=C/c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]([C@@H](C[C@H]1c1ccccc1)c1ccccc1)/C=C/c1ccccc1)c1ccc(cc1)C
• Title of publication: Palladium catalyzed cyclizations of oxime esters with 1,2-disubstituted alkenes: synthesis of dihydropyrroles.
• Authors of publication: Race, Nicholas J.; Bower, John F.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4616 - 4619
• a: 6.0997 ± 0.0018 Å
• b: 14.647 ± 0.004 Å
• c: 27.856 ± 0.007 Å
• α: 90°
• β: 99.72 ± 0.008°
• γ: 90°
• Cell volume: 2453 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2275
• Residual factor for significantly intense reflections: 0.1275
• Weighted residual factors for significantly intense reflections: 0.2853
• Weighted residual factors for all reflections included in the refinement: 0.3513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No