Information card for entry 7218650

Structure parameters

• Formula: C28 H23 N3 O3 S
• Calculated formula: C28 H23 N3 O3 S
• SMILES: S1CN2[C@]3([C@@]4(CC(=O)N(c5ccccc5)C4=O)[C@H]([C@@H]2C1)c1ccccc1)C(=O)Nc1c3cccc1.S1CN2[C@@]3([C@]4(CC(=O)N(c5ccccc5)C4=O)[C@@H]([C@H]2C1)c1ccccc1)C(=O)Nc1c3cccc1
• Title of publication: Synthesis of novel dispiropyrrolothiazoles by three-component 1,3-dipolar cycloaddition and evaluation of their antimycobacterial activity
• Authors of publication: Haddad, Saoussen; Boudriga, Sarra; Porzio, François; Soldera, Armand; Askri, Moheddine; Sriram, Dharmarajan; Yogeeswari, Perumal; Knorr, Michael; Rousselin, Yoann; Kubicki, Marek
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 9.1367 ± 0.0009 Å
• b: 10.0617 ± 0.001 Å
• c: 14.3025 ± 0.0015 Å
• α: 94.058 ± 0.004°
• β: 99.914 ± 0.004°
• γ: 114.793 ± 0.004°
• Cell volume: 1160.7 ± 0.2 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 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: 0.0418
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα~1~
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No