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Information card for entry 2241913
Preview
| Coordinates | 2241913.cif |
|---|---|
| Structure factors | 2241913.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1',3',3'-Trimethyl-4-[(<i>E</i>)-(1,3,3-trimethylindolin-2-ylidene)methyl]spiro[chroman-2,2'-indoline] |
|---|---|
| Formula | C31 H34 N2 O |
| Calculated formula | C31 H34 N2 O |
| SMILES | O1[C@@]2(N(c3ccccc3C2(C)C)C)C[C@H](c2ccccc12)/C=C1/N(c2ccccc2C1(C)C)C.O1[C@]2(N(c3ccccc3C2(C)C)C)C[C@@H](c2ccccc12)/C=C1/N(c2ccccc2C1(C)C)C |
| Title of publication | Crystal structure determination as part of an undergraduate laboratory experiment: 1',3',3'-trimethylspiro[chromene-2,2'-indoline] and 1',3',3'-trimethyl-4-[(<i>E</i>)-(1,3,3-trimethylindolin-2-ylidene)methyl]spiro[chroman-2,2'-indoline] |
| Authors of publication | Beckett, Joseph O. S.; Olmstead, Marilyn M.; Fettinger, James C.; Gray, David A.; Manabe, Shuhei; Mascal, Mark |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 1659 - 1662 |
| a | 14.1774 ± 0.0011 Å |
| b | 11.6019 ± 0.0009 Å |
| c | 16.2847 ± 0.0017 Å |
| α | 90° |
| β | 115.613 ± 0.0012° |
| γ | 90° |
| Cell volume | 2415.4 ± 0.4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1172 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241913.cif 2241913.hkl |
| 187662 | 2016-10-29 | cif/ hkl/ Adding structures of 2241912, 2241913 via cif-deposit CGI script. |
2241913.cif 2241913.hkl |
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