Information card for entry 7218045

Structure parameters

• Formula: C18 H14 Cl2 N2
• Calculated formula: C18 H14 Cl2 N2
• SMILES: n1c(nc(cc1c1cc(Cl)ccc1)Cc1cc(Cl)ccc1)C
• Title of publication: Transition metal free synthesis of 2,4,6-trisubstituted pyrimidines via Cope-type hydroamination of 1,4-diarylbuta-1,3-diynes
• Authors of publication: Ray, Jayanta K.; Singha, Raju
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 4.2028 ± 0.0007 Å
• b: 11.833 ± 0.002 Å
• c: 31.589 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1571 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1247
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No