Information card for entry 4029045

Structure parameters

• Formula: C14 H14 N2 O4 S
• Calculated formula: C14 H14 N2 O4 S
• SMILES: S1[C@H](C(=O)N(CC)C1=O)[C@@]1(O)c2c(cccc2)N(C)C1=O.S1[C@@H](C(=O)N(CC)C1=O)[C@]1(O)c2c(cccc2)N(C)C1=O
• Title of publication: Thiazolidinedione-Isatin Conjugates via an Uncatalyzed Diastereoselective Aldol Reaction on Water.
• Authors of publication: Paladhi, Sushovan; Bhati, Meeta; Panda, Deepanjan; Dash, Jyotirmayee
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1473
• a: 13.3514 ± 0.0009 Å
• b: 7.3471 ± 0.0005 Å
• c: 14.3492 ± 0.0009 Å
• α: 90°
• β: 103.439 ± 0.002°
• γ: 90°
• Cell volume: 1369.03 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No