Information card for entry 4032214

Structure parameters

• Formula: C20 H21 N5 O8 S
• Calculated formula: C20 H21 N5 O8 S
• SMILES: S(=O)(=O)(c1ccc(cc1)N(=O)=O)N[C@@H]1[C@H]2[C@H](O[C@H](OC)[C@H]1N=N#N)CO[C@@H](c1ccccc1)O2
• Title of publication: Ring-Opening Reactions of the N-4-Nosyl Hough-Richardson Aziridine with Nitrogen Nucleophiles.
• Authors of publication: Ručil, Tomáš; Trávníček, Zdeněk; Cankař, Petr
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 723 - 730
• a: 6.0519 ± 0.0003 Å
• b: 7.661 ± 0.0004 Å
• c: 11.9361 ± 0.0006 Å
• α: 88.489 ± 0.004°
• β: 87.47 ± 0.004°
• γ: 86.454 ± 0.004°
• Cell volume: 551.65 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0571
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No