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Information card for entry 2238458
Preview
| Coordinates | 2238458.cif |
|---|---|
| Structure factors | 2238458.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(Benzyloxy)isoquinoline-1,3(2<i>H</i>,4<i>H</i>)-dione |
|---|---|
| Formula | C16 H13 N O3 |
| Calculated formula | C16 H13 N O3 |
| SMILES | O=C1Cc2ccccc2C(=O)N1OCc1ccccc1 |
| Title of publication | 2-(Benzyloxy)isoquinoline-1,3(2<i>H</i>,4<i>H</i>)-dione |
| Authors of publication | Ishikawa, Yoshinobu; Matsuo, Soichiro |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1311 |
| a | 7.677 ± 0.004 Å |
| b | 12.003 ± 0.01 Å |
| c | 13.885 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1279.5 ± 1.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for significantly intense reflections | 0.0686 |
| Weighted residual factors for all reflections included in the refinement | 0.2119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2238458.cif 2238458.hkl |
| 181306 | 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 2/23/84. |
2238458.cif 2238458.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. |
2238458.cif 2238458.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238458.cif 2238458.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238458.cif 2238458.hkl |
| 88325 | 2013-09-04 | cif/ Adding structures of 2238458 via cif-deposit CGI script. |
2238458.cif |
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Users of the data should acknowledge the original authors of the
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