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Information card for entry 8102679
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| Coordinates | 8102679.cif |
|---|
| Chemical name | (E)-3-(N-oxide-methylimino)indolin-2-one, C~9~H~8~N~2~O~2~ |
|---|---|
| Formula | C9 H8 N2 O2 |
| Calculated formula | C9 H8 N2 O2 |
| SMILES | O=C1Nc2c(C1=N(=O)C)cccc2 |
| Title of publication | Crystal structure of (E)-3-(N-oxide-methylimino)indolin-2-one, C9H8N2O2 |
| Authors of publication | Ying Tang; Bin Liu; Gang Chen; Jingfang Xu; Dan Xue |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 2 |
| Pages of publication | 307 |
| a | 6.951 ± 0.006 Å |
| b | 8.029 ± 0.007 Å |
| c | 8.658 ± 0.006 Å |
| α | 103 ± 0.02° |
| β | 98.46 ± 0.02° |
| γ | 115.404 ± 0.012° |
| Cell volume | 408.7 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1066 |
| Residual factor for significantly intense reflections | 0.0862 |
| Weighted residual factors for significantly intense reflections | 0.2411 |
| Weighted residual factors for all reflections included in the refinement | 0.2465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288182 (current) | 2023-12-08 | cif/ Corrected the misspelt variants of the '_computing_publication_material' data name in entries 7017135, 7039660, 7042474, 7042475, 7051317, 8102679, 8102712. |
8102679.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102679.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102679.cif |
| 13418 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102679 via cif-deposit CGI script. |
8102679.cif |
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Users of the data should acknowledge the original authors of the
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