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Information card for entry 8103083
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| Coordinates | 8103083.cif |
|---|---|
| External links | PubChem |
| Chemical name | 2,2'-(cyclohexane-1,2-diyl)diisoindolin-1-one |
|---|---|
| Formula | C22 H22 N2 O2 |
| Calculated formula | C22 H22 N2 O2 |
| SMILES | c1cc2C(=O)N([C@H]3[C@H](N4Cc5c(C4=O)cccc5)CCCC3)Cc2cc1.c1cc2C(=O)N([C@@H]3[C@@H](N4Cc5c(C4=O)cccc5)CCCC3)Cc2cc1 |
| Title of publication | Crystal structure of 2,2'-(cyclohexane-1,2-diyl)diisoindolin-1-one, C22H22N2O2 |
| Authors of publication | Daocheng Xia; Jihuan Yao; Shuang Han; Shaofei Song; Fulin Zhou; Baohua Lv; Cuijin Pei; Weibin Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 1 |
| Pages of publication | 119 |
| a | 11.7852 ± 0.0004 Å |
| b | 10.1276 ± 0.0004 Å |
| c | 15.4341 ± 0.0007 Å |
| α | 90° |
| β | 92.278 ± 0.004° |
| γ | 90° |
| Cell volume | 1840.69 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1115 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.879 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103083.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103083.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103083.cif |
| 28994 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103083 via cif-deposit CGI script. |
8103083.cif |
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