Information card for entry 7120557

Structure parameters

• Formula: C17 H19 N O3 S
• Calculated formula: C17 H19 N O3 S
• SMILES: S(=O)(=O)(N1CC(=CC1)C1=C(CCC1=O)C)c1ccc(cc1)C
• Title of publication: Unusual reactivity of rhodium carbenes with allenes: an efficient asymmetric synthesis of methylenetetrahydropyran scaffolds
• Authors of publication: Torres, Òscar; Solà, Miquel; Roglans, Anna; Pla Quintana, Anna
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.965 ± 0.009 Å
• b: 8.677 ± 0.01 Å
• c: 12.496 ± 0.014 Å
• α: 89.035 ± 0.018°
• β: 83.993 ± 0.018°
• γ: 68.355 ± 0.017°
• Cell volume: 798.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No