Information card for entry 4036466

Structure parameters

• Formula: C24 H23 Br N4 O5
• Calculated formula: C24 H23 Br N4 O5
• SMILES: C(=N\O)(/c1ccc2cc(Br)ccc2c1)C[C@@H](CCc1ccccc1)N1CC(N(=O)=O)(N(=O)=O)C1
• Title of publication: Enantioselective Phase-Transfer-Catalyzed Synthesis of Chiral N-Substituted 3,3-Dinitroazetidines by Aza-Michael Reaction.
• Authors of publication: Lee, Hyo-Jun; Cho, Chang-Woo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11435 - 11440
• a: 6.3582 ± 0.0004 Å
• b: 8.2725 ± 0.0005 Å
• c: 46.165 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2428.2 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No