Information card for entry 1534124

Structure parameters

• Formula: C49 H50 Cl6 N4 O8
• Calculated formula: C49 H50 Cl6 N4 O8
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.O=C1Nc2ccc(cc2[C@@]21N1[C@H]([C@@H]([C@H]2C(/C=C(\O)[C@H]2[C@@H]([C@@H]3N([C@]42c2c(NC4=O)ccc(c2)C)CCC3)c2ccc(O)c(OC)c2)=O)c2ccc(O)c(OC)c2)CCC1)C
• 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: 13.203 ± 0.003 Å
• b: 13.977 ± 0.003 Å
• c: 14.658 ± 0.003 Å
• α: 90.494 ± 0.013°
• β: 100.476 ± 0.013°
• γ: 113.249 ± 0.013°
• Cell volume: 2434.2 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2899
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2499
• Weighted residual factors for all reflections included in the refinement: 0.3544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No