Information card for entry 4023961

Structure parameters

• Formula: C11 H17 N7
• Calculated formula: C11 H17 N7
• SMILES: n1c(nc(N)c2ncn(c12)CCCC)N.N#CC
• Title of publication: Mitsunobu Coupling of Nucleobases and Alcohols: An Efficient, Practical Synthesis for Novel Nonsugar Carbon Nucleosides
• Authors of publication: Weibing Lu; Sujata Sengupta; Jeffrey L. Petersen; Novruz G. Akhmedov; Xiaodong Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5012 - 5015
• a: 26.452 ± 0.0018 Å
• b: 7.8096 ± 0.0006 Å
• c: 15.395 ± 0.0011 Å
• α: 90°
• β: 125.151 ± 0.001°
• γ: 90°
• Cell volume: 2600.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1525
• 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