Information card for entry 4033526

Structure parameters

• Formula: C10 H8 N2 O7
• Calculated formula: C10 H8 N2 O7
• SMILES: O(C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C[C@H]1OC1
• Title of publication: Synthesis of Vicinal Dichlorides via Activation of Aliphatic Terminal Epoxides with Triphosgene and Pyridine.
• Authors of publication: Cleveland, Alexander H.; Fronczek, Frank R.; Kartika, Rendy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3367 - 3377
• a: 5.364 ± 0.0002 Å
• b: 10.4478 ± 0.0003 Å
• c: 19.1395 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1072.62 ± 0.06 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 4
• 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: 0.0225
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No