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Information card for entry 2240907
Preview
| Coordinates | 2240907.cif |
|---|---|
| Structure factors | 2240907.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Sepaconitine |
|---|---|
| Chemical name | (1α,14α,16β)-20-Ethyl-8,9,10-trihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoate |
| Formula | C30 H42 N2 O8 |
| Calculated formula | C30 H42 N2 O8 |
| Title of publication | Crystal structure of sepaconitine, a C~19~-diterpenoid alkaloid from the roots of <i>Aconitum sinomontanum</i> Nakai |
| Authors of publication | Shi, Xin-Wei; Lu, Qiang-Qiang; Zhou, Jun-Hui; Cui, Xin-Ai |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o550 - o551 |
| a | 9.6917 ± 0.0005 Å |
| b | 16.051 ± 0.0007 Å |
| c | 18.3549 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2855.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240907.cif 2240907.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240907.cif 2240907.hkl |
| 140991 | 2015-07-08 | cif/ hkl/ Adding structures of 2240907 via cif-deposit CGI script. |
2240907.cif 2240907.hkl |
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Users of the data should acknowledge the original authors of the
structural data.