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Information card for entry 2227252
Preview
| Coordinates | 2227252.cif |
|---|---|
| Structure factors | 2227252.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3'-Hydroxymethyl-1'-methyl-3'-nitro-4'-(<i>o</i>-tolyl)spiro[indoline-3,2'- pyrrolidin]-2-one |
|---|---|
| Formula | C20 H21 N3 O4 |
| Calculated formula | C20 H21 N3 O4 |
| SMILES | c1cccc(c1C)[C@H]1CN(C)[C@]2([C@]1(CO)N(=O)=O)C(=O)Nc1c2cccc1.c1cccc(c1C)[C@@H]1CN(C)[C@@]2([C@@]1(CO)N(=O)=O)C(=O)Nc1c2cccc1 |
| Title of publication | 3'-Hydroxymethyl-1'-methyl-3'-nitro-4'-(<i>o</i>-tolyl)spiro[indoline-3,2'-pyrrolidin]-2-one |
| Authors of publication | Gangadharan, Rajeswari; SethuSankar, K.; Bakthadoss, Manickam; Sivakumar, Nagappan; Velmurugan, D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2935 |
| a | 10.8757 ± 0.0018 Å |
| b | 13.625 ± 0.002 Å |
| c | 13.656 ± 0.002 Å |
| α | 66.116 ± 0.008° |
| β | 83.715 ± 0.008° |
| γ | 78.991 ± 0.009° |
| Cell volume | 1815.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0784 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227252.cif 2227252.hkl |
| 181193 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/72. |
2227252.cif 2227252.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227252.cif 2227252.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227252.cif 2227252.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. | 2227252.cif 2227252.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227252.cif 2227252.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227252.cif 2227252.hkl |
| 4289 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227252 via cif-deposit CGI script. |
2227252.cif |
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