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Information card for entry 2231746
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| Coordinates | 2231746.cif |
|---|---|
| Structure factors | 2231746.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-(1,3-Benzodioxol-5-yl)-2-oxo-1,2,5,6-tetrahydrobenzo[<i>h</i>]quinoline- 3-carbonitrile |
|---|---|
| Formula | C21 H14 N2 O3 |
| Calculated formula | C21 H14 N2 O3 |
| SMILES | O=c1[nH]c2c3ccccc3CCc2c(c1C#N)c1cc2OCOc2cc1 |
| Title of publication | 4-(1,3-Benzodioxol-5-yl)-2-oxo-1,2,5,6-tetrahydrobenzo[<i>h</i>]quinoline-3-carbonitrile |
| Authors of publication | Asiri, Abdullah M.; Faidallah, Hassan M.; Al-Youbi, Abdulrahman O.; Alamry, Khalid A.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2471 |
| a | 7.6586 ± 0.0003 Å |
| b | 16.5858 ± 0.0005 Å |
| c | 13.322 ± 0.0006 Å |
| α | 90° |
| β | 104.164 ± 0.004° |
| γ | 90° |
| Cell volume | 1640.77 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0384 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2231746.cif 2231746.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231746.cif 2231746.hkl |
| 181239 | 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 2/23/17. |
2231746.cif 2231746.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. |
2231746.cif 2231746.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231746.cif 2231746.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. | 2231746.cif 2231746.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231746.cif 2231746.hkl |
| 27885 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231746 via cif-deposit CGI script. |
2231746.cif |
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Users of the data should acknowledge the original authors of the
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