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Information card for entry 2236483
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| Coordinates | 2236483.cif |
|---|---|
| Structure factors | 2236483.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[(Pyridin-3-yl)(pyrrolidin-1-yl)methyl]naphthalen-2-ol |
|---|---|
| Formula | C20 H20 N2 O |
| Calculated formula | C20 H20 N2 O |
| SMILES | C1CCCN1C(c1cnccc1)c1c(ccc2ccccc12)O |
| Title of publication | 1-[(Pyridin-3-yl)(pyrrolidin-1-yl)methyl]naphthalen-2-ol |
| Authors of publication | Zhou, Qin-Qin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2614 |
| a | 9.966 ± 0.002 Å |
| b | 15.587 ± 0.003 Å |
| c | 10.477 ± 0.002 Å |
| α | 90° |
| β | 91.6 ± 0.03° |
| γ | 90° |
| Cell volume | 1626.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0738 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2236483.cif 2236483.hkl |
| 181286 | 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 2/23/64. |
2236483.cif 2236483.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. |
2236483.cif 2236483.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236483.cif 2236483.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. | 2236483.cif 2236483.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236483.cif 2236483.hkl |
| 70059 | 2012-12-21 | cif/ Adding structures of 2236483 via cif-deposit CGI script. |
2236483.cif |
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Users of the data should acknowledge the original authors of the
structural data.