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Information card for entry 2011972
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| Coordinates | 2011972.cif |
|---|---|
| Structure factors | 2011972.hkl |
| Original IUCr paper | HTML |
| Common name | protopine hydrochloride |
|---|---|
| Chemical name | 5,6,8,14-tetrahydro-14a-hydroxy-7-methyl-1,3-benzodioxolo[5,6-a] -1,3-benzodioxolo[4,5-g]quinolizinium chloride |
| Formula | C20 H20 Cl N O5 |
| Calculated formula | C20 H20 Cl N O5 |
| SMILES | c1c2c(cc3CC[N+]4(Cc5c6c(ccc5CC4(O)c13)OCO6)C)OCO2.[Cl-] |
| Title of publication | Protopine hydrochloride |
| Authors of publication | Dostál, Jiří; Žák, Zdirad; Nečas, Marek; Slavík, Jiří; Potáček, Milan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 5 |
| Pages of publication | 651 - 652 |
| a | 6.94 ± 0.001 Å |
| b | 17.755 ± 0.001 Å |
| c | 13.829 ± 0.002 Å |
| α | 90° |
| β | 104.18 ± 0.01° |
| γ | 90° |
| Cell volume | 1652.1 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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