Information card for entry 4025313

Structure parameters

• Chemical name: (3aR,4S,7aS)-4-benzyl-octahydro-1-tosylpyrano[4,3-b]pyrrole
• Formula: C21 H25 N O3 S
• Calculated formula: C21 H25 N O3 S
• SMILES: C1C[C@H]2[C@H](Cc3ccccc3)OCC[C@@H]2N1S(=O)(=O)c1ccc(cc1)C.C1C[C@@H]2[C@@H](Cc3ccccc3)OCC[C@H]2N1S(=O)(=O)c1ccc(cc1)C
• Title of publication: Versatile Intramolecular Aza-Prins and Prins Cyclization of Aryl Epoxides: A Facile Synthesis of Diaza-, Oxa-aza-, and Dioxa-bicycles
• Authors of publication: Jillu S. Yadav; Prashant Borkar; P. Pawan Chakravarthy; Basi V. Subba Reddy; Akella V. S. Sarma; Shaik Jeelani Basha; Balasubramanian Sridhar; René Grée
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2081 - 2084
• a: 12.9105 ± 0.0013 Å
• b: 8.1976 ± 0.0008 Å
• c: 18.659 ± 0.0019 Å
• α: 90°
• β: 94.547 ± 0.002°
• γ: 90°
• Cell volume: 1968.6 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No