Information card for entry 4030918

Structure parameters

• Formula: C16 H16 Cl N3 O4
• Calculated formula: C16 H16 Cl N3 O4
• SMILES: Cl[C@H]1[C@H](n2nnc(c2C(=O)OC)C(=O)OC)CCc2c1cccc2.Cl[C@@H]1[C@@H](n2nnc(c2C(=O)OC)C(=O)OC)CCc2c1cccc2
• Title of publication: Taming chlorine azide: access to 1,2-azidochlorides from alkenes.
• Authors of publication: Valiulin, Roman A.; Mamidyala, Sreeman; Finn, M. G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2740 - 2755
• a: 8.72 ± 0.003 Å
• b: 23.945 ± 0.008 Å
• c: 8.704 ± 0.003 Å
• α: 90°
• β: 112.823 ± 0.005°
• γ: 90°
• Cell volume: 1675.1 ± 1 ų
• Cell temperature: 252 K
• Ambient diffraction temperature: 252 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: 0.0868
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2064
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No