Information card for entry 4507421

Structure parameters

• Common name: Compound 5e
• Chemical name: anti-12-Hydroxy-4-tert-butyl-10,11-benzo-16-oxa-5-thia-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione
• Formula: C20 H23 N2 O4 S
• Calculated formula: C20 H22 N2 O4 S
• SMILES: S1[C@@H](N2C(=O)[C@]34O[C@@H](C=C4)[C@@H](O)c4c(N3C(=O)[C@@H]2C1)cccc4)C(C)(C)C
• Title of publication: Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.
• Authors of publication: Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.
• Journal of publication: ACS Combinatorial Science
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 73
• a: 7.9958 ± 0.0002 Å
• b: 10.2771 ± 0.0002 Å
• c: 22.7057 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1865.81 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0281
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.618
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No