Information card for entry 1534120

Structure parameters

• Formula: C48 H52 N4 O9
• Calculated formula: C48 H52 N4 O9
• SMILES: O/C(=C\C(=O)[C@@H]1[C@H]([C@H]2N(CCC2)[C@]21C(=O)N(c1c2cccc1)C)c1ccc(O)c(OC)c1)[C@@H]1[C@H]([C@H]2N(CCC2)[C@]21C(=O)N(c1c2cccc1)C)c1ccc(O)c(OC)c1.OC
• Title of publication: Synthesis of Bis-pyrrolizidine-Fused Dispiro-oxindole Analogues of Curcumin via One-Pot Azomethine Ylide Cycloaddition: Experimental and Computational Approach toward Regio- and Diastereoselection.
• Authors of publication: Bharitkar, Yogesh P.; Das, Mohua; Kumari, Neha; Kumari, M. Padma; Hazra, Abhijit; Bhayye, Sagar S.; Natarajan, Ramalingam; Shah, Siddharth; Chatterjee, Sourav; Mondal, Nirup B.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4440 - 4443
• a: 14.958 ± 0.002 Å
• b: 25.526 ± 0.004 Å
• c: 11.093 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4235.5 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.2581
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No