Information card for entry 7248209

Structure parameters

• Chemical name: (E)-1-(((4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl)iminio)methyl) naphthalen-2-olate
• Formula: C23 H19 Cl N4 O
• Calculated formula: C23 H19 Cl N4 O
• SMILES: Clc1ccc(c2c(nc(N/C=C3\C(=O)C=Cc4ccccc34)nc2CC)N)cc1
• Title of publication: A synthetic approach towards drug modification: 2-hydroxy-1-naphthaldehyde based imine-zwitterion preparation, single-crystal study, Hirshfeld surface analysis, and computational investigation
• Authors of publication: Malik, Abida Naseem; Ali, Akbar; Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Alam, Mohammad Mahtab; Mostafa, Mohamed S.; Kuznetsov, Aleksey
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 6476 - 6493
• a: 4.5436 ± 0.0006 Å
• b: 12.5255 ± 0.0016 Å
• c: 17.673 ± 0.002 Å
• α: 88.308 ± 0.008°
• β: 89.195 ± 0.008°
• γ: 82.611 ± 0.009°
• Cell volume: 996.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No