Information card for entry 7154184

Structure parameters

• Chemical name: anti-5g
• Formula: C14 H14 N4 O4
• Calculated formula: C14 H14 N4 O4
• SMILES: O1[C@]2(CCC1=O)[C@@H](N=N#N)N(c1c2cccc1)C(=O)OCC
• 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: 18.769 ± 0.004 Å
• b: 12.495 ± 0.003 Å
• c: 13.68 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3208.2 ± 1.2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No