Information card for entry 1534121

Structure parameters

• Formula: C45 H42 I2 N4 O8
• Calculated formula: C45 H42 I2 N4 O8
• SMILES: Ic1cc2[C@]3(N4CCC[C@H]4[C@@H](/C(=C/C(=O)[C@@H]4[C@]5(N6[C@@H]([C@H]4c4ccc(O)c(OC)c4)CCC6)C(=O)Nc4c5cc(I)cc4)O)[C@@H]3c3cc(OC)c(O)cc3)C(=O)Nc2cc1.Ic1cc2[C@@]3(N4CCC[C@@H]4[C@H](/C(=C/C(=O)[C@H]4[C@@]5(N6[C@H]([C@@H]4c4ccc(O)c(OC)c4)CCC6)C(=O)Nc4c5cc(I)cc4)O)[C@H]3c3cc(OC)c(O)cc3)C(=O)Nc2cc1
• 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: 35.02 ± 0.004 Å
• b: 16.0741 ± 0.0018 Å
• c: 20.002 ± 0.003 Å
• α: 90°
• β: 111.769 ± 0.007°
• γ: 90°
• Cell volume: 10456 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2643
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2268
• Weighted residual factors for all reflections included in the refinement: 0.3508
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No