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Information card for entry 2238955
Preview
| Coordinates | 2238955.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (4'-Acetyloxy-1,3,1'-trioxo-1,3,4,4a,4b,5,6,7,9,9a-decahydrospiro[indene-2,9'-pyrano[4,3-<i>a</i>]pyrrolizin]-3'-yl)methyl acetate |
|---|---|
| Formula | C23 H23 N O8 |
| Calculated formula | C23 H23 N O8 |
| SMILES | CC(=O)O[C@H]1[C@@H](COC(=O)C)OC(=O)[C@H]2[C@@H]1[C@@H]1CCCN1C12C(=O)c2c(C1=O)cccc2 |
| Title of publication | (4'-Acetyloxy-1,3,1'-trioxo-1,3,4,4a,4b,5,6,7,9,9a-decahydrospiro[indene-2,9'-pyrano[4,3-<i>a</i>]pyrrolizin]-3'-yl)methyl acetate |
| Authors of publication | Latha, N.; Naga Siva Rao, J.; Raghunathan, R.; Divya, G.; Lakshmi, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1764 |
| a | 10.4817 ± 0.0004 Å |
| b | 13.4904 ± 0.0005 Å |
| c | 15.1639 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2144.21 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0757 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1463 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238955.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238955.cif |
| 92417 | 2014-01-12 | cif/ Adding structures of 2238955 via cif-deposit CGI script. |
2238955.cif |
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