Information card for entry 7226140

Structure parameters

• Formula: C19 H15 Br Cl N3 O2
• Calculated formula: C19 H15 Br Cl N3 O2
• SMILES: Brc1cc(c(C2C=C(N=C3N2c2ccccc2N3)C(=O)OCC)cc1)Cl
• Title of publication: Functionalised dihydroazo pyrimidine derivatives from Morita-Baylis-Hillman Acetates: Synthesis and studies against Acetylcholinesterase inhibitors.
• Authors of publication: Eeda, Koti Reddy; Chandran, Remya; Sajith, Ayyiliath M.; V, Dileep K; Sadasivan, C.; Shaik, Anwar
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.4739 ± 0.0004 Å
• b: 11.7125 ± 0.0011 Å
• c: 15.0667 ± 0.0015 Å
• α: 69.068 ± 0.009°
• β: 83.892 ± 0.007°
• γ: 81.991 ± 0.007°
• Cell volume: 891.75 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No