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Information card for entry 2231655
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| Coordinates | 2231655.cif |
|---|---|
| Structure factors | 2231655.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-Amino-1-(2<i>H</i>-1,3-benzodioxol-5-yl)-9,10-dihydrophenanthrene-2,4- dicarbonitrile |
|---|---|
| Formula | C23 H15 N3 O2 |
| Calculated formula | C23 H15 N3 O2 |
| SMILES | O1c2ccc(c3c4CCc5ccccc5c4c(c(N)c3C#N)C#N)cc2OC1 |
| Title of publication | 3-Amino-1-(2<i>H</i>-1,3-benzodioxol-5-yl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile |
| Authors of publication | Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2438 |
| a | 8.928 ± 0.0006 Å |
| b | 22.4518 ± 0.0013 Å |
| c | 8.9473 ± 0.0006 Å |
| α | 90° |
| β | 109.058 ± 0.007° |
| γ | 90° |
| Cell volume | 1695.2 ± 0.2 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.101 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 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. |
2231655.cif 2231655.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. |
2231655.cif 2231655.hkl |
| 181238 | 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 2/23/16. |
2231655.cif 2231655.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231655.cif 2231655.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231655.cif 2231655.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. | 2231655.cif 2231655.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231655.cif 2231655.hkl |
| 27785 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231655 via cif-deposit CGI script. |
2231655.cif |
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Users of the data should acknowledge the original authors of the
structural data.