Information card for entry 7112724

Structure parameters

• Formula: C22 H23 N3 O5
• Calculated formula: C22 H23 N3 O5
• SMILES: O(c1c([C@H]2[C@@H]([C@H]3N([C@@]42c2ccccc2NC4=O)CCC3)N(=O)=O)cc(cc1)OC)C.O(c1c([C@@H]2[C@H]([C@@H]3N([C@]42c2ccccc2NC4=O)CCC3)N(=O)=O)cc(cc1)OC)C
• Title of publication: Antimycobacterial activity of spirooxindolo-pyrrolidine, pyrrolizine and pyrrolothiazole hybrids obtained by a three-component regio- and stereoselective 1,3-dipolar cycloaddition
• Authors of publication: Rajesh, Stephen Michael; Perumal, Subbu; Menéndez, J. Carlos; Yogeeswari, Perumal; Sriram, Dharmarajan
• Journal of publication: MedChemComm
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 626
• a: 9.676 ± 0.005 Å
• b: 14.4 ± 0.005 Å
• c: 14.309 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.333 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1993.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1421
• 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