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Information card for entry 2236940
Preview
| Coordinates | 2236940.cif |
|---|---|
| Structure factors | 2236940.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3,3,6,6-Tetramethyl-9-(1-methyl-1<i>H</i>-indol-2-yl)-1,2,3,4,5,6,7,8,9,10- decahydroacridine-1,8-dione |
|---|---|
| Formula | C26 H30 N2 O2 |
| Calculated formula | C26 H30 N2 O2 |
| SMILES | O=C1CC(CC2=C1C(C1=C(N2)CC(CC1=O)(C)C)c1n(c2c(c1)cccc2)C)(C)C |
| Title of publication | 3,3,6,6-Tetramethyl-9-(1-methyl-1<i>H</i>-indol-2-yl)-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione |
| Authors of publication | Öztürk Yildirim, Sema; Butcher, Ray J.; El-Khouly, Ahmed; Safak, Cihat; Şimsek, Rahime |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3365 - o3366 |
| a | 14.09072 ± 0.00013 Å |
| b | 15.048 ± 0.00015 Å |
| c | 10.39178 ± 0.00012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2203.44 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 1.54178 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. |
2236940.cif 2236940.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. |
2236940.cif 2236940.hkl |
| 181291 | 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 2/23/69. |
2236940.cif 2236940.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. |
2236940.cif 2236940.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236940.cif 2236940.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. | 2236940.cif 2236940.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236940.cif 2236940.hkl |
| 71203 | 2013-01-18 | cif/ Adding structures of 2236940 via cif-deposit CGI script. |
2236940.cif |
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Users of the data should acknowledge the original authors of the
structural data.