Information card for entry 4025312

Structure parameters

• Chemical name: (3aS,4R,7aS)-4-(4-chlorobenzyl)-octahydro-1,5-ditosyl-1H-pyrrolo[3,2-c]Pyridine
• Formula: C28 H31 Cl N2 O4 S2
• Calculated formula: C28 H31 Cl N2 O4 S2
• SMILES: C1C[C@@H]2[C@H](CCN2S(=O)(=O)c2ccc(cc2)C)[C@H](Cc2ccc(cc2)Cl)N1S(=O)(=O)c1ccc(cc1)C.C1C[C@H]2[C@@H](CCN2S(=O)(=O)c2ccc(cc2)C)[C@@H](Cc2ccc(cc2)Cl)N1S(=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: 9.4417 ± 0.0007 Å
• b: 11.5112 ± 0.0009 Å
• c: 25.0215 ± 0.0018 Å
• α: 90°
• β: 95.222 ± 0.001°
• γ: 90°
• Cell volume: 2708.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No