Information card for entry 2022542

Structure parameters

• Chemical name: 8-Furylimidazolo-2'-deoxycytidine
• Formula: C14 H14 N4 O5
• Calculated formula: C14 H14 N4 O5
• Title of publication: 8-Furylimidazolo-2'-deoxycytidine: crystal structure, packing, atropisomerism and fluorescence
• Authors of publication: Budow-Busse, Simone; Jana, Sunit K.; Kondhare, Dasharath; Daniliuc, Constantin; Seela, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 5.3043 ± 0.0004 Å
• b: 11.1405 ± 0.0008 Å
• c: 22.6067 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1335.89 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0914
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes