Information card for entry 1547319

Structure parameters

• Common name: dG(C10)2
• Chemical name: 3',5'-bis-O-decanoyl-2'-deoxyguanosine
• Formula: C30 H49 N5 O6
• Calculated formula: C30 H49 N5 O6
• Title of publication: Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data, guided by solid-state NMR and periodic DFT calculations, reveals a new 2'-deoxyguanosine structural motif
• Authors of publication: Colan E. Hughes; G. N. Manjunatha Reddy; Stefano Masiero; Steven P. Brown; P. Andrew Williams; Kenneth D. M. Harris
• Journal of publication: Chemical Science
• Year of publication: 2017
• Journal volume: 8
• Pages of publication: 3971 - 3979
• a: 8.3072 ± 0.0007 Å
• b: 7.8052 ± 0.001 Å
• c: 25.7246 ± 0.0027 Å
• α: 90°
• β: 97.491 ± 0.004°
• γ: 90°
• Cell volume: 1653.7 ± 0.3 ų
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• RFsqd: 0.17052
• Goodness-of-fit parameter for all reflections: 1.69
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No