Information card for entry 7154185

Structure parameters

• Chemical name: syn-5a
• Formula: C22 H25 Cl2 N5 O4 S
• Calculated formula: C22 H25 Cl2 N5 O4 S
• SMILES: ClCCl.S(=O)(=O)(N1[C@@]2(CCC1)[C@H](N(c1ccccc21)C(=O)OCC)N=N#N)c1ccc(cc1)C.ClCCl.S(=O)(=O)(N1[C@]2(CCC1)[C@@H](N(c1ccccc21)C(=O)OCC)N=N#N)c1ccc(cc1)C
• Title of publication: A facile approach to spirocyclic 2-azido indolines via azidation of indoles with ceric ammonium nitrate.
• Authors of publication: Li, Jing; Liu, Mao; Li, Qi; Tian, Hua; Shi, Yian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 48
• Pages of publication: 9769 - 9772
• a: 10.8728 ± 0.0015 Å
• b: 14.6282 ± 0.0018 Å
• c: 16.068 ± 0.002 Å
• α: 73.171 ± 0.006°
• β: 81.536 ± 0.007°
• γ: 77.112 ± 0.007°
• Cell volume: 2375.2 ± 0.5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No