Information card for entry 7119906

Structure parameters

• Formula: C26 H30 N2 O3 S
• Calculated formula: C26 H30 N2 O3 S
• SMILES: S(=O)(=O)(N1[C@H]([C@H](ON([C@H]1c1ccccc1)C)c1ccccc1)CCC)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H]([C@@H](ON([C@@H]1c1ccccc1)C)c1ccccc1)CCC)c1ccc(C)cc1
• Title of publication: Domino ring-opening cyclization (DROC) of activated aziridines and epoxides with nitrones via dual-catalysis "on water".
• Authors of publication: Wani, Imtiyaz Ahmad; Sayyad, Masthanvali; Ghorai, Manas K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 31
• Pages of publication: 4386 - 4389
• a: 8.774 ± 0.005 Å
• b: 10.058 ± 0.005 Å
• c: 14.512 ± 0.005 Å
• α: 96.541 ± 0.005°
• β: 105.912 ± 0.005°
• γ: 108.607 ± 0.005°
• Cell volume: 1138.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No