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Information card for entry 4514287
Preview
| Coordinates | 4514287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | dimethyl 5-chloro-2-oxo-5',6',7',7a'tetrahydrospiro[indoline-3,3'-pyrrolizine]-1',2'-dicarboxylate |
|---|---|
| Formula | C18 H17 Cl N2 O5 |
| Calculated formula | C18 H17 Cl N2 O5 |
| SMILES | c1c(ccc2c1[C@@]1(C(=O)N2)C(=C([C@H]2CCCN12)C(=O)OC)C(=O)OC)Cl.c1c(ccc2c1[C@]1(C(=O)N2)C(=C([C@@H]2CCCN12)C(=O)OC)C(=O)OC)Cl |
| Title of publication | 1,3-Dipolar Cycloaddition Reactions for the Synthesis of Novel Oxindole Derivatives and Their Cytotoxic Properties. |
| Authors of publication | Mali, Prakash R.; Shirsat, Prashishkumar K.; Khomane, Navnath; Nayak, Lakshama; Nanubolu, Jagadeesh Babu; Meshram, H. M. |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 10 |
| Pages of publication | 633 - 639 |
| a | 9.06 ± 0.002 Å |
| b | 10.055 ± 0.002 Å |
| c | 10.287 ± 0.003 Å |
| α | 81.458 ± 0.004° |
| β | 72.948 ± 0.004° |
| γ | 86.293 ± 0.004° |
| Cell volume | 885.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0618 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1512 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514287.cif |
| 202585 | 2017-11-04 | cif/ Adding structures of 4514287 via cif-deposit CGI script. |
4514287.cif |
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Users of the data should acknowledge the original authors of the
structural data.