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Information card for entry 2231191
Preview
| Coordinates | 2231191.cif |
|---|---|
| Structure factors | 2231191.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2<i>H</i>-1-benzopyran-2-carbonitrile |
|---|---|
| Formula | C14 H17 N O2 |
| Calculated formula | C14 H17 N O2 |
| SMILES | N#C[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C |
| Title of publication | 6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2<i>H</i>-1-benzopyran-2-carbonitrile, from synchrotron data |
| Authors of publication | Brzezinski, Krzysztof; Baj, Aneta; Wałejko, Piotr; Witkowski, Stanisław; Dauter, Zbigniew |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1901 |
| a | 5.89 ± 0.005 Å |
| b | 10.3 ± 0.01 Å |
| c | 19.71 ± 0.019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1195.7 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.75 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231191.cif 2231191.hkl |
| 181233 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/11. |
2231191.cif 2231191.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231191.cif 2231191.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231191.cif 2231191.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231191.cif 2231191.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231191.cif 2231191.hkl |
| 27101 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231191 via cif-deposit CGI script. |
2231191.cif |
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Users of the data should acknowledge the original authors of the
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