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Information card for entry 2240539
Preview
| Coordinates | 2240539.cif |
|---|---|
| Structure factors | 2240539.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 1-methyl-2-oxospiro[indoline-3,2'-oxirane]-3'-carboxylate |
|---|---|
| Formula | C12 H11 N O4 |
| Calculated formula | C12 H11 N O4 |
| SMILES | O1[C@@]2(c3c(N(C2=O)C)cccc3)[C@@H]1C(=O)OC.O1[C@]2(c3c(N(C2=O)C)cccc3)[C@H]1C(=O)OC |
| Title of publication | Crystal structure of methyl 1-methyl-2-oxospiro[indoline-3,2'-oxirane]-3'-carboxylate |
| Authors of publication | Savithri, M. P.; Yuvaraj, P. S.; Reddy, B. S. R.; Raja, R.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o274 - o275 |
| a | 7.1401 ± 0.0004 Å |
| b | 8.7787 ± 0.0004 Å |
| c | 9.0678 ± 0.0004 Å |
| α | 91.517 ± 0.003° |
| β | 104.227 ± 0.003° |
| γ | 94.714 ± 0.003° |
| Cell volume | 548.44 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1586 |
| Weighted residual factors for all reflections included in the refinement | 0.1726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240539.cif 2240539.hkl |
| 181905 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240539.cif 2240539.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240539.cif 2240539.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240539.cif 2240539.hkl |
| 134591 | 2015-04-02 | cif/ hkl/ Adding structures of 2240539 via cif-deposit CGI script. |
2240539.cif 2240539.hkl |
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Users of the data should acknowledge the original authors of the
structural data.