Information card for entry 2236638

Structure parameters

• Chemical name: 4-Chloro-1<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine
• Formula: C6 H4 Cl N3
• Calculated formula: C6 H4 Cl N3
• SMILES: Clc1c2ccnc2[nH]cn1
• Title of publication: 4-Chloro-1<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine
• Authors of publication: Dong, Su-Lan; Cheng, Xiaochun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2666
• a: 10.881 ± 0.0019 Å
• b: 5.2783 ± 0.0009 Å
• c: 12.751 ± 0.002 Å
• α: 90°
• β: 114.333 ± 0.003°
• γ: 90°
• Cell volume: 667.27 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes