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Information card for entry 1534121
Preview
| Coordinates | 1534121.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301778 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure. |
1534121.cif |
| 160473 | 2015-10-06 | cif/ Adding structures of 1534121 via cif-deposit CGI script. |
1534121.cif |
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Users of the data should acknowledge the original authors of the
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