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Information card for entry 8103248
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| Coordinates | 8103248.cif |
|---|---|
| External links | PubChem |
| Formula | C7 H9 N3 O3 |
|---|---|
| Calculated formula | C7 H9 N3 O3 |
| SMILES | O(n1c(ncc1)C(=O)/C=N/OC)C |
| Title of publication | Crystal structure of (E)-2-(1-methoxyimidazol-2-yl)-2-oxoacetaldehyde O-methyl oxime, C7H9N3O3 |
| Authors of publication | Gerhard Laus; Volker Kahlenberg; Wolfgang Reischl; Herwig Schottenberger |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 4 |
| Pages of publication | 623 |
| a | 17.3539 ± 0.0004 Å |
| b | 4.02431 ± 0.0001 Å |
| c | 12.3842 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 864.88 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0279 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103248.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103248.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8103248.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103248.cif |
| 32590 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103248 via cif-deposit CGI script. |
8103248.cif |
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