Information card for entry 2312831

Structure parameters

• Chemical name: 1-Amino-3-(4-chlorophenyl)-2-cyano-3<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyridine-4-carboxamide
• Formula: C19 H13 Cl N4 O S
• Calculated formula: C19 H13 Cl N4 O S
• SMILES: C1(=C(C(C(=C2Sc3ccccc3N12)C(=O)N)c1ccc(cc1)Cl)C#N)N
• Title of publication: Crystal structure of 1-amino-3-(4-chloro-phen-yl)-2-cyano-3<i>H</i>-benzo[4,5]thia-zolo[3,2-<i>a</i>]pyridine-4-carboxamide.
• Authors of publication: Metwally, Nadia H.; Elgemeie, Galal H.; Abd Al-Latif, El-Shimaa S M; Jones, Peter G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 279 - 283
• a: 9.12784 ± 0.00017 Å
• b: 9.29662 ± 0.00017 Å
• c: 10.85172 ± 0.00019 Å
• α: 83.0139 ± 0.0014°
• β: 73.4998 ± 0.0016°
• γ: 71.4982 ± 0.0016°
• Cell volume: 836.8 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 ± 0.11 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: 0.0387
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No