Information card for entry 7248208

Structure parameters

• Chemical name: 1-((Z)-((4-((E)-N-(thiazol-2(3H)-ylidene)sulfamoyl)phenyl)iminio)methylnaphthalen-2-olate
• Formula: C20 H15 N3 O3 S2
• Calculated formula: C20 H15 N3 O3 S2
• SMILES: S(=O)(=O)(/N=C1\SC=CN1)c1ccc(N/C=C2\C(=O)C=Cc3ccccc23)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: 7.8389 ± 0.0008 Å
• b: 13.8151 ± 0.0016 Å
• c: 17.198 ± 0.002 Å
• α: 90°
• β: 94.032 ± 0.004°
• γ: 90°
• Cell volume: 1857.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No