Information card for entry 4129653

Structure parameters

• Formula: C12 H16 N2 O5 S
• Calculated formula: C12 H16 N2 O5 S
• SMILES: N1(C[C@@H](O)CC[C@@H]1C)S(=O)(=O)c1ccc(cc1)N(=O)=O.N1(C[C@H](O)CC[C@H]1C)S(=O)(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Selective Silylative Reduction of Pyridines Leading to Structurally Diverse Azacyclic Compounds with the Formation of sp³ C-Si Bonds.
• Authors of publication: Gandhamsetty, Narasimhulu; Park, Sehoon; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 48
• Pages of publication: 15176 - 15184
• a: 10.1102 ± 0.0006 Å
• b: 11.8677 ± 0.0007 Å
• c: 12.8084 ± 0.0008 Å
• α: 114.094 ± 0.002°
• β: 94.621 ± 0.003°
• γ: 97.477 ± 0.003°
• Cell volume: 1375.74 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No