Information card for entry 2224615

Structure parameters

• Common name: .110422E-245
• Chemical name: 5-Chloro-<i>N</i>-[2-(1<i>H</i>-imidazol-4-yl)ethyl]-<i>N</i>-methyl- 7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-amine
• Formula: C12 H13 Cl N6
• Calculated formula: C12 H13 Cl N6
• SMILES: c1(c2c(c[nH]c2ncn1)Cl)N(C)CCc1c[nH]cn1
• Title of publication: 5-Chloro-<i>N</i>-[2-(1<i>H</i>-imidazol-4-yl)ethyl]-<i>N</i>-methyl-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-amine
• Authors of publication: Richter, Daniel; Kath, John C.; Rheingold, Arnold L.; DiPasquale, Antonio; Yanovsky, Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o242
• a: 4.4673 ± 0.0005 Å
• b: 15.8855 ± 0.0017 Å
• c: 17.6544 ± 0.0019 Å
• α: 90°
• β: 96.244 ± 0.002°
• γ: 90°
• Cell volume: 1245.4 ± 0.2 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes