Information card for entry 2208533

Structure parameters

• Chemical name: 1,6-bis(4-chlorophenyl)-3,4-dihydro-8-(4-pyridyl)pyrrolo[1,2-a]pyrazine
• Formula: C24 H17 Cl2 N3
• Calculated formula: C24 H17 Cl2 N3
• SMILES: c1(ccc(cc1)c1cc(c2C(=NCCn12)c1ccc(cc1)Cl)c1ccncc1)Cl
• Title of publication: 1,6-Bis(4-chlorophenyl)-8-(4-pyridyl)-3,4-dihydropyrrolo[1,2-<i>a</i>]pyrazine
• Authors of publication: Qiu, Xiao-Yang; Liu, Wei-Sheng; Zhu, Hai-Liang; Ma, Ji-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1625 - o1626
• a: 10.45 ± 0.002 Å
• b: 10.495 ± 0.002 Å
• c: 18.938 ± 0.004 Å
• α: 90°
• β: 102.73 ± 0.03°
• γ: 90°
• Cell volume: 2025.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0996
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes