Information card for entry 2012803

Structure parameters

• Common name: 9-(4-vinylbenzyl)adenine
• Chemical name: 9-(4-vinylbenzyl)adenine
• Formula: C14 H13 N5
• Calculated formula: C14 H13 N5
• SMILES: n1cnc2c(c1N)ncn2Cc1ccc(cc1)C=C
• Title of publication: 4-Vinylbenzyl analogs of adenine and uracil: reactive monomers for nucleobase polymeric resins
• Authors of publication: Srivatsan, S. G.; Verma, Sandeep; Parvez, Masood
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o378 - o380
• a: 5.2885 ± 0.0001 Å
• b: 8.1643 ± 0.0002 Å
• c: 28.8446 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1245.42 ± 0.04 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• 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: 0.046
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes