Information card for entry 1517959

Structure parameters

• Formula: C11 H9 Cl N4 O2
• Calculated formula: C11 H9 Cl N4 O2
• SMILES: Clc1ccc(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: 7.0512 ± 0.0008 Å
• b: 8.2526 ± 0.0009 Å
• c: 10.6656 ± 0.0019 Å
• α: 73.101 ± 0.013°
• β: 82.494 ± 0.012°
• γ: 86.39 ± 0.009°
• Cell volume: 588.55 ± 0.15 ų
• Cell temperature: 294.67 ± 0.1 K
• Ambient diffraction temperature: 294.67 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No