Information card for entry 4507420

Structure parameters

• Common name: compound 5d
• Chemical name: anti-12-Hydroxy-4-phenyl-10,11-benzo-5,16-dioxa-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione
• Formula: C22 H19 N2 O5
• Calculated formula: C22 H18 N2 O5
• SMILES: O1[C@@H](N2C(=O)[C@]34O[C@H]([C@@H](O)c5c(N3C(=O)[C@@H]2C1)cccc5)C=C4)c1ccccc1
• 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: 7.4316 ± 0.0003 Å
• b: 22.6244 ± 0.0009 Å
• c: 10.7533 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1808.01 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1223
• Residual factor for significantly intense reflections: 0.1096
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No