Information card for entry 4109414

Structure parameters

• Formula: C12 H20 N2 O6
• Calculated formula: C12 H20 N2 O6
• SMILES: [C@H]12[C@@H]([C@@H](O)C[C@]1(C2)CO)N1C(=O)NC(=O)C(=C1)C.O.O.[C@@H]12[C@H]([C@H](O)C[C@@]1(C2)CO)N1C(=O)NC(=O)C(=C1)C.O.O
• Title of publication: Sculpting the Bicyclo[3.1.0]hexane Template of Carbocyclic Nucleosides to Improve Recognition by Herpes Thymidine Kinase
• Authors of publication: Maria J. Comin; Riad Agbaria; Tsipi Ben-Kasus; Mahmoud Huleihel; Chenzhong Liao; Guangyu Sun; Marc C. Nicklaus; Jeffrey R. Deschamps; Damon A. Parrish; Victor E. Marquez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6216 - 6222
• a: 6.1608 ± 0.0012 Å
• b: 8.56 ± 0.0016 Å
• c: 13.163 ± 0.003 Å
• α: 89.066 ± 0.004°
• β: 79.916 ± 0.004°
• γ: 89.669 ± 0.004°
• Cell volume: 683.4 ± 0.2 ų
• Cell temperature: 103 ± 1 K
• Ambient diffraction temperature: 103 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No