Information card for entry 4021126

Structure parameters

• Formula: C18 H27 N3 O10
• Calculated formula: C18 H27 N3 O10
• SMILES: O1[C@@H]([C@@H](O)[C@H](O)c2nc(OC)nc(OC)c2N(=O)=O)[C@H](OC1(C)C)[C@@H]1OC(OC1)(C)C
• Title of publication: Design, Synthesis, and Evaluation of Acyclic C-Nucleoside and N-Methylated Derivatives of the Ribitylaminopyrimidine Substrate of Lumazine Synthase as Potential Enzyme Inhibitors and Mechanistic Probes
• Authors of publication: Jinhua Chen; Thota Sambaiah; Boris Illarionov; Markus Fischer; Adelbert Bacher; Mark Cushman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 6996 - 7003
• a: 20.4218 ± 0.0002 Å
• b: 12.1169 ± 0.0003 Å
• c: 8.5406 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2113.36 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No