Information card for entry 7112795

Structure parameters

• Formula: C25.25 H28.5 N5 O5.5
• Calculated formula: C25.25 H28.5 N5 O5.5
• SMILES: c1nc(c2c(n1)n(c(c1ccc(cc1)c1ccc(cc1)C(=O)C)n2)[C@H]1C[C@@H]([C@@H](CO)O1)O)N.CO.O.OC
• Title of publication: A sequential direct arylation/Suzuki-Miyaura cross-coupling transformation of unprotected 2'-deoxyadenosine affords a novel class of fluorescent analogues.
• Authors of publication: Storr, Thomas E.; Strohmeier, Johanna A.; Baumann, Christoph G.; Fairlamb, Ian J. S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 6470 - 6472
• a: 12.5839 ± 0.0014 Å
• b: 29.99 ± 0.003 Å
• c: 13.3097 ± 0.0015 Å
• α: 90°
• β: 98.783 ± 0.002°
• γ: 90°
• Cell volume: 4964.1 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No