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Information card for entry 2243855
Preview
| Coordinates | 2243855.cif |
|---|---|
| Structure factors | 2243855.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6'-amino-2'-(chloromethyl)-5'-cyano-2-oxo-1,2-dihydrospiro[indoline-3,4'-pyran]-3'-carboxylate |
|---|---|
| Formula | C17 H14 Cl N3 O4 |
| Calculated formula | C17 H14 Cl N3 O4 |
| SMILES | ClCC1=C(C2(C(=O)Nc3ccccc23)C(=C(O1)N)C#N)C(=O)OCC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of ethyl 6'-amino-2'-(chloromethyl)-5'-cyano-2-oxo-1,2-dihydrospiro[indoline-3,4'-pyran]-3'-carboxylate |
| Authors of publication | Naghiyev, Farid N.; Grishina, Maria M.; Khrustalev, Victor N.; Akkurt, Mehmet; Huseynova, Afet T.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 7 |
| Pages of publication | 739 - 743 |
| a | 8.0218 ± 0.0002 Å |
| b | 10.2278 ± 0.0003 Å |
| c | 10.6714 ± 0.0003 Å |
| α | 98.8503 ± 0.0007° |
| β | 108.005 ± 0.0007° |
| γ | 96.3852 ± 0.0006° |
| Cell volume | 810.92 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266715 (current) | 2021-06-26 | cif/ hkl/ Adding structures of 2243855 via cif-deposit CGI script. |
2243855.cif 2243855.hkl |
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Users of the data should acknowledge the original authors of the
structural data.