Information card for entry 7154188

Structure parameters

• Chemical name: anti-5a
• Formula: C21 H23 N5 O4 S
• Calculated formula: C21 H23 N5 O4 S
• SMILES: S(=O)(=O)(N1[C@@]2([C@H](N(c3c2cccc3)C(=O)OCC)N=N#N)CCC1)c1ccc(cc1)C.S(=O)(=O)(N1[C@]2([C@@H](N(c3c2cccc3)C(=O)OCC)N=N#N)CCC1)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: 18.126 ± 0.005 Å
• b: 14.074 ± 0.004 Å
• c: 16.468 ± 0.006 Å
• α: 90°
• β: 95.045 ± 0.004°
• γ: 90°
• Cell volume: 4185 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0995
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No