Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240451
Preview
| Coordinates | 2240451.cif |
|---|---|
| Structure factors | 2240451.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl (<i>E</i>)-2-(1-methyl-2-oxoindolin-3-ylidene)acetate |
|---|---|
| Formula | C12 H11 N O3 |
| Calculated formula | C12 H11 N O3 |
| SMILES | O(C)C(=O)/C=C1/C(=O)N(c2c1cccc2)C |
| Title of publication | Crystal structure of methyl (<i>E</i>)-2-(1-methyl-2-oxoindolin-3-ylidene)acetate |
| 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 | 3 |
| Pages of publication | o188 - o189 |
| a | 11.6814 ± 0.0007 Å |
| b | 5.6106 ± 0.0004 Å |
| c | 16.5299 ± 0.0011 Å |
| α | 90° |
| β | 108.713 ± 0.002° |
| γ | 90° |
| Cell volume | 1026.09 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240451.cif 2240451.hkl |
| 181324 | 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 2/24/04. |
2240451.cif 2240451.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. |
2240451.cif 2240451.hkl |
| 132181 | 2015-02-21 | cif/ hkl/ Adding structures of 2240451 via cif-deposit CGI script. |
2240451.cif 2240451.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.