Information card for entry 1517960

Structure parameters

• Formula: C11 H9 F N4 O2
• Calculated formula: C11 H9 F N4 O2
• SMILES: Fc1ccc(cc1)C1=NC[C@H](OC1=O)CN=N#N
• Title of publication: Catalytic Enantioselective Desymmetrization of 1,3-Diazido-2-propanol via Intramolecular Interception of Alkyl Azides with Diazo(aryl)acetates.
• Authors of publication: Wu, Xiu-Ping; Su, Yan; Gu, Peiming
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 5339 - 5341
• a: 6.28391 ± 0.00008 Å
• b: 7.30361 ± 0.00008 Å
• c: 24.7078 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1133.97 ± 0.02 ų
• Cell temperature: 294.2 ± 0.2 K
• Ambient diffraction temperature: 294.2 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No