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Information card for entry 8104907
Preview
| Coordinates | 8104907.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H20 N2 O |
|---|---|
| Calculated formula | C22 H20 N2 O |
| SMILES | C(c1c(ccc2c1cccc2)O)(c1ccc(cc1)C#N)N1CCCC1 |
| Title of publication | The crystal structure of 4-((2-hydroxynaphthalen-1-yl)(pyrrolidin-1-yl)methyl)benzonitrile, C22H20N2O |
| Authors of publication | Wang, Wenxiang; Zhu, Chao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 151 - 153 |
| a | 11.677 ± 0.002 Å |
| b | 13.999 ± 0.003 Å |
| c | 11.171 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1826.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0888 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274061 (current) | 2022-03-29 | cif/ Adding structures of 8104907 via cif-deposit CGI script. |
8104907.cif |
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