Information card for entry 4030727

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)c2c(CC1)cccc2.Cl[C@H]1[C@@H](n2nnc(c2C(=O)OC)C(=O)OC)c2c(CC1)cccc2
• 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: 8.9484 ± 0.0019 Å
• b: 10.234 ± 0.002 Å
• c: 11.213 ± 0.002 Å
• α: 116.439 ± 0.002°
• β: 93.526 ± 0.003°
• γ: 110.517 ± 0.002°
• Cell volume: 831.7 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1047
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No