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Information card for entry 2017662
Preview
| Coordinates | 2017662.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2<i>R</i>,5'<i>S</i>)-5'-benzyl-5-bromo-6-methoxyspiro[indane-2,2'- piperazine]-3',6'-dione dimethylformamide solvate |
|---|---|
| Formula | C23 H26 Br N3 O4 |
| Calculated formula | C23 H26 Br N3 O4 |
| SMILES | Brc1cc2C[C@]3(NC(=O)[C@@H](NC3=O)Cc3ccccc3)Cc2cc1OC.O=CN(C)C |
| Title of publication | A synchrotron study of (2<i>R</i>,5'<i>S</i>)-5'-benzyl-5-bromo-6-methoxyspiro[indane-2,2'-piperazine]-3',6'-dione dimethylformamide solvate |
| Authors of publication | Nichol, Gary S.; Murigi, Francis N.; Mash, Eugene A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o302 - o304 |
| a | 6.0741 ± 0.0007 Å |
| b | 13.8336 ± 0.0016 Å |
| c | 26.076 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2191.1 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for all reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9978 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017662.cif |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017662.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2017662.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017662.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017662.cif |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017662.cif |
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Users of the data should acknowledge the original authors of the
structural data.