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Information card for entry 1562346
Preview
| Coordinates | 1562346.cif |
|---|---|
| Structure factors | 1562346.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [2,5-Bis(dipropylamino)-4-(hydroxymethyl)phenyl]methanol |
|---|---|
| Formula | C20 H36 N2 O2 |
| Calculated formula | C20 H36 N2 O2 |
| SMILES | c1(c(N(CCC)CCC)cc(c(c1)N(CCC)CCC)CO)CO |
| Title of publication | [2,5-Bis(dipropylamino)-4-(hydroxymethyl)phenyl]methanol |
| Authors of publication | Schmitt, Volker; Holzmann, Gideon; Schollmeyer, Dieter; Detert, Heiner |
| Journal of publication | IUCrData |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | x210443 |
| a | 8.2294 ± 0.0004 Å |
| b | 8.4573 ± 0.0005 Å |
| c | 14.0115 ± 0.0007 Å |
| α | 90° |
| β | 93.974 ± 0.004° |
| γ | 90° |
| Cell volume | 972.83 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0519 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1562346.cif 1562346.hkl |
| 264757 | 2021-05-01 | cif/ hkl/ Adding structures of 1562346 via cif-deposit CGI script. |
1562346.cif 1562346.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.