Information card for entry 2200319

Structure parameters

• Chemical name: 7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-4-ylamine
• Formula: C23 H22 N4 O
• Calculated formula: C23 H22 N4 O
• SMILES: O(c1ccc(c2cn(c3ncnc(N)c23)C2CCCC2)cc1)c1ccccc1
• Title of publication: 7-Cyclopentyl-5-(4-phenoxyphenyl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine-4-ylamine, an lck tyrosine kinase inhibitor
• Authors of publication: Zrinka Banić Tomišić; Andreja Čempuh; Ivica Malnar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o511 - o513
• a: 11.914 ± 0.002 Å
• b: 12.399 ± 0.005 Å
• c: 26.133 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3860.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.4675
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No