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Information card for entry 2235326
Preview
| Coordinates | 2235326.cif |
|---|---|
| Structure factors | 2235326.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 5-Methyl-3,3-bis(4-methylpiperazin-1-yl)-1-[2-(4-methylpiperazin-1- yl)ethyl]indolin-2-one |
|---|---|
| Formula | C26 H43 N7 O |
| Calculated formula | C26 H43 N7 O |
| SMILES | O=C1N(c2ccc(C)cc2C1(N1CCN(C)CC1)N1CCN(C)CC1)CCN1CCN(C)CC1 |
| Title of publication | 5-Methyl-3,3-bis(4-methylpiperazin-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]indolin-2-one |
| Authors of publication | Lin, Hui-Hui; Zheng, Xiao-Lin; Cao, Sheng-Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1855 |
| a | 15.9433 ± 0.0008 Å |
| b | 14.4097 ± 0.0006 Å |
| c | 12.531 ± 0.0006 Å |
| α | 90° |
| β | 108.774 ± 0.003° |
| γ | 90° |
| Cell volume | 2725.7 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0723 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
2235326.cif 2235326.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. |
2235326.cif 2235326.hkl |
| 181275 | 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 2/23/53. |
2235326.cif 2235326.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. |
2235326.cif 2235326.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235326.cif 2235326.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. | 2235326.cif 2235326.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235326.cif 2235326.hkl |
| 62013 | 2012-07-05 | cif/ Adding structures of 2235326 via cif-deposit CGI script. |
2235326.cif |
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Users of the data should acknowledge the original authors of the
structural data.