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Information card for entry 1534123
Preview
| Coordinates | 1534123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H48 N4 O8 |
|---|---|
| Calculated formula | C47 H48 N4 O8 |
| SMILES | O/C(=C\C(=O)[C@@H]1[C@H]2N(CCC2)[C@@]2(C(=O)N(c3c2cccc3)C)[C@H]1c1cc(OC)c(O)cc1)[C@H]1[C@@H]([C@@H]2N(CCC2)[C@]21c1ccccc1N(C2=O)C)c1ccc(O)c(OC)c1.O/C(=C\C(=O)[C@H]1[C@@H]2N(CCC2)[C@]2(C(=O)N(c3c2cccc3)C)[C@@H]1c1cc(OC)c(O)cc1)[C@@H]1[C@H]([C@H]2N(CCC2)[C@@]21c1ccccc1N(C2=O)C)c1ccc(O)c(OC)c1 |
| 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 | 13.787 ± 0.002 Å |
| b | 14.6 ± 0.003 Å |
| c | 24.867 ± 0.004 Å |
| α | 90° |
| β | 105.219 ± 0.011° |
| γ | 90° |
| Cell volume | 4829.9 ± 1.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.2199 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.1777 |
| Weighted residual factors for all reflections included in the refinement | 0.2478 |
| 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 |
| 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. |
1534123.cif |
| 160475 | 2015-10-06 | cif/ Adding structures of 1534123 via cif-deposit CGI script. |
1534123.cif |
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