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Information card for entry 2233754
Preview
| Coordinates | 2233754.cif |
|---|---|
| Structure factors | 2233754.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(2-Hydroxyethyl)-1'-methyl-4'-(naphthalen-1-yl)-1'',2'',3'',4''-tetrahydrodispiro[indoline-3,2'-pyrrolidine-3',2''-naphthalene]-2,1''-dione |
|---|---|
| Formula | C33 H30 N2 O3 |
| Calculated formula | C33 H30 N2 O3 |
| SMILES | N1(C[C@@H]([C@]2([C@]31c1ccccc1N(C3=O)CCO)C(=O)c1ccccc1CC2)c1cccc2ccccc12)C.N1(C[C@H]([C@@]2([C@@]31c1ccccc1N(C3=O)CCO)C(=O)c1ccccc1CC2)c1cccc2ccccc12)C |
| Title of publication | 1-(2-Hydroxyethyl)-1'-methyl-4'-(naphthalen-1-yl)-1'',2'',3'',4''-tetrahydrodispiro[indoline-3,2'-pyrrolidine-3',2''-naphthalene]-2,1''-dione |
| Authors of publication | Selvanayagam, S.; Sridhar, B.; Saravanan, P.; Raghunathan, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o800 - o801 |
| a | 12.0236 ± 0.0018 Å |
| b | 14.054 ± 0.002 Å |
| c | 15.95 ± 0.002 Å |
| α | 90° |
| β | 107.796 ± 0.002° |
| γ | 90° |
| Cell volume | 2566.3 ± 0.6 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| 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 |
|---|---|---|---|
| 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. |
2233754.cif 2233754.hkl |
| 181259 | 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 2/23/37. |
2233754.cif 2233754.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. |
2233754.cif 2233754.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2233754.cif 2233754.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233754.cif 2233754.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. | 2233754.cif 2233754.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233754.cif 2233754.hkl |
| 51001 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233754 via cif-deposit CGI script. |
2233754.cif |
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Users of the data should acknowledge the original authors of the
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