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Information card for entry 2012439
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| Coordinates | 2012439.cif |
|---|---|
| Structure factors | 2012439.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexamethylenetetramine-4-hydroxy-3-methoxybenzaldehyde |
|---|---|
| Formula | C14 H20 N4 O3 |
| Calculated formula | C14 H20 N4 O3 |
| SMILES | N12CN3CN(C2)CN(C1)C3.O=Cc1ccc(O)c(OC)c1 |
| Title of publication | A 1:1 adduct of hexamethylenetetramine and 4-hydroxy-3-methoxybenzaldehyde |
| Authors of publication | Usman, Anwar; Chantrapromma, Suchada; Fun, Hoong-Kun; Poh, Bo-Long; Karalai, Chatchanok |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 1 |
| Pages of publication | o48 - o50 |
| a | 27.1214 ± 0.0003 Å |
| b | 7.1327 ± 0.0001 Å |
| c | 7.4776 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1446.53 ± 0.03 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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