Information card for entry 7248332

Structure parameters

• Formula: C24 H28 Cl N3 O6 S
• Calculated formula: C24 H28 Cl N3 O6 S
• SMILES: c1(cc(c(cc1OC)Cl)OC)NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(cc1)O.CCOC(=O)C
• Title of publication: A green bio-organic catalyst (taurine) promoted one-pot synthesis of (<i>R</i>/<i>S</i>)-2-thioxo-3,4-dihydropyrimidine(TDHPM)-5-carboxanilides: chiral investigations using circular dichroism and validation by computational approaches.
• Authors of publication: Parmar, Mehul P.; Vala, Disha P.; Bhalodiya, Savan S.; Upadhyay, Dipti B.; Patel, Chirag D.; Patel, Subham G.; Gandholi, Srinivasa R.; Shaik, Althaf H.; Miller, Amy Dunne; Nogales, Joaquina; Banerjee, Sourav; Padrón, José M; Amri, Nasser; Kandukuri, Nagesh Kumar; Patel, Hitendra M.
• Journal of publication: RSC advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 9300 - 9313
• a: 14.6984 ± 0.0008 Å
• b: 17.427 ± 0.0008 Å
• c: 19.6342 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5029.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1428
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No