Information card for entry 7060962

Structure parameters

• Formula: C30 H27 N3 O2 S
• Calculated formula: C30 H27 N3 O2 S
• SMILES: S(C1=C([C@H]2N(C(=O)[C@H]2Oc2ccccc2)c2ccc(cc2)C)CCc2c1cccc2)c1nccn1C.S(C1=C([C@@H]2N(C(=O)[C@@H]2Oc2ccccc2)c2ccc(cc2)C)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: 10.3342 ± 0.0016 Å
• b: 11.9217 ± 0.0019 Å
• c: 12.426 ± 0.0016 Å
• α: 115.186 ± 0.004°
• β: 111.605 ± 0.004°
• γ: 92.28 ± 0.006°
• Cell volume: 1252.4 ± 0.3 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 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: 0.0813
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2199
• 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