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Information card for entry 8102688
Preview
| Coordinates | 8102688.cif |
|---|---|
| External links | PubChem |
| Chemical name | 2,3-O-Cyclohexylidene-D-glyceraldehyde N-benzylnitrone, C~16~H~21~NO~3~ |
|---|---|
| Formula | C16 H21 N O3 |
| Calculated formula | C16 H21 N O3 |
| SMILES | N(=O)(=C[C@@H]1OC2(OC1)CCCCC2)Cc1ccccc1 |
| Title of publication | Crystal structure of 2,3-O-cyclohexylidene-D-glyceraldehyde N-benzylnitrone, C16H21NO3 |
| Authors of publication | Wolfgang Frey; Alevtina Baskakova; Andreas Menzel; Volker Jäger |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 2 |
| Pages of publication | 245 |
| a | 10.882 ± 0.003 Å |
| b | 5.4217 ± 0.0016 Å |
| c | 13.168 ± 0.003 Å |
| α | 90° |
| β | 109.8 ± 0.02° |
| γ | 90° |
| Cell volume | 731 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1513 |
| Weighted residual factors for all reflections included in the refinement | 0.1616 |
| 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 | 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. |
8102688.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. |
8102688.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102688.cif |
| 13427 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102688 via cif-deposit CGI script. |
8102688.cif |
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