Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238544
Preview
| Coordinates | 2238544.cif |
|---|---|
| Structure factors | 2238544.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4'-(1<i>H</i>-Imidazol-2-yl)-3'-[(1<i>H</i>-indol-3-yl)carbonyl]-1'-methyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile 0.15-hydrate |
|---|---|
| Formula | C25 H20.3 N6 O2.15 |
| Calculated formula | C25 H20.3 N6 O2.15 |
| Title of publication | 4'-(1<i>H</i>-Imidazol-2-yl)-3'-[(1<i>H</i>-indol-3-yl)carbonyl]-1'-methyl-2-oxospiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile 0.15-hydrate |
| Authors of publication | Inglebert, S. Antony; Arun, Yuvaraj; Sethusankar, K.; Perumal, Paramasivam T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1481 |
| a | 8.65 ± 0.005 Å |
| b | 16.952 ± 0.005 Å |
| c | 14.438 ± 0.005 Å |
| α | 90° |
| β | 97.161 ± 0.005° |
| γ | 90° |
| Cell volume | 2100.6 ± 1.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
2238544.cif 2238544.hkl |
| 194389 | 2017-03-21 | cif/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 2205087, 2201825, 2201855, 2206148, 2202557, 2203378, 2203517, 2207290, 2203877, 2207687, 2200387, 2200723, 2200867, 2208936, 2218189, 2218199, 2215973, 2215978, 2216941, 2229317, 2223399, 2233158, 2233719, 2233993, 2238223, 2238544, 2241604, 2241873. |
2238544.cif 2238544.hkl |
| 181307 | 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 2/23/85. |
2238544.cif 2238544.hkl |
| 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. |
2238544.cif 2238544.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238544.cif 2238544.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238544.cif 2238544.hkl |
| 88684 | 2013-10-02 | cif/ Adding structures of 2238544 via cif-deposit CGI script. |
2238544.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.