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Information card for entry 2234328
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| Coordinates | 2234328.cif |
|---|---|
| Structure factors | 2234328.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-Acetyl-<i>N</i>-[2,4-dicyano-1-(4-methoxyphenyl)-9,10- dihydrophenanthren-3-yl]acetamide |
|---|---|
| Formula | C27 H21 N3 O3 |
| Calculated formula | C27 H21 N3 O3 |
| SMILES | O=C(N(c1c(c2c(CCc3ccccc23)c(c1C#N)c1ccc(OC)cc1)C#N)C(=O)C)C |
| Title of publication | <i>N</i>-Acetyl-<i>N</i>-[2,4-dicyano-1-(4-methoxyphenyl)-9,10-dihydrophenanthren-3-yl]acetamide |
| Authors of publication | Asiri, Abdullah M.; Faidallah, Hassan M.; Al-Thabaiti, Shaeel A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1177 - o1178 |
| a | 8.3321 ± 0.0004 Å |
| b | 19.4037 ± 0.0011 Å |
| c | 27.5887 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4460.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0933 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2234328.cif 2234328.hkl |
| 181265 | 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 2/23/43. |
2234328.cif 2234328.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. |
2234328.cif 2234328.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234328.cif 2234328.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. | 2234328.cif 2234328.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234328.cif 2234328.hkl |
| 55599 | 2012-05-05 | cif/ Adding structures of 2234328 via cif-deposit CGI script. |
2234328.cif |
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Users of the data should acknowledge the original authors of the
structural data.