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Information card for entry 2238363
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| Coordinates | 2238363.cif |
|---|---|
| Structure factors | 2238363.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[1'-(Benzyloxy)spiro[indane-1,2'-pyrrolidine]-5'-yl]acetonitrile |
|---|---|
| Formula | C21 H22 N2 O |
| Calculated formula | C21 H22 N2 O |
| SMILES | N#CC[C@@H]1CC[C@@]2(N1OCc1ccccc1)CCc1c2cccc1.N#CC[C@H]1CC[C@]2(N1OCc1ccccc1)CCc1c2cccc1 |
| Title of publication | 2-[1'-(Benzyloxy)spiro[indane-1,2'-pyrrolidine]-5'-yl]acetonitrile |
| Authors of publication | Moreno-Fuquen, Rodolfo; Soto, Diana M.; Jaramillo-Gómez, Luz M.; Ellena, Javier; Tenorio, Juan C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1192 - o1193 |
| a | 9.1688 ± 0.0004 Å |
| b | 10.08 ± 0.0004 Å |
| c | 11.4141 ± 0.0006 Å |
| α | 98.826 ± 0.002° |
| β | 108.777 ± 0.002° |
| γ | 110.403 ± 0.004° |
| Cell volume | 893.17 ± 0.08 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.0922 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1661 |
| Weighted residual factors for all reflections included in the refinement | 0.1912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2238363.cif 2238363.hkl |
| 181305 | 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 2/23/83. |
2238363.cif 2238363.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. |
2238363.cif 2238363.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238363.cif 2238363.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238363.cif 2238363.hkl |
| 88205 | 2013-09-04 | cif/ Adding structures of 2238363 via cif-deposit CGI script. |
2238363.cif |
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Users of the data should acknowledge the original authors of the
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