Information card for entry 7060963

Structure parameters

• Formula: C29 H24 N3 O2 Cl S
• Calculated formula: C29 H24 Cl N3 O2 S
• SMILES: S(C1=C([C@@H]2N(c3ccc(Cl)cc3)C(=O)[C@@H]2Oc2ccccc2)CCc2c1cccc2)c1nccn1C.S(C1=C([C@H]2N(c3ccc(Cl)cc3)C(=O)[C@H]2Oc2ccccc2)CCc2c1cccc2)c1nccn1C
• Title of publication: The facile and efficient synthesis of novel monocyclic cis-β-lactam conjugates with a 1-methyl-1H-imidazole-2-thiol nucleus
• Authors of publication: Singh, Vedeshwar Narayan; Sharma, Sitaram
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 19347 - 19357
• a: 10.44 ± 0.003 Å
• b: 11.519 ± 0.003 Å
• c: 12.207 ± 0.003 Å
• α: 112.745 ± 0.01°
• β: 91.875 ± 0.01°
• γ: 106.279 ± 0.009°
• Cell volume: 1282.9 ± 0.6 ų
• Cell temperature: 232 ± 2 K
• Ambient diffraction temperature: 232 ± 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: 0.0845
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.2039
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.332
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No