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Information card for entry 1540527
Preview
| Coordinates | 1540527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H21 N3 O5 |
|---|---|
| Calculated formula | C11 H21 N3 O5 |
| SMILES | O[C@]12N3C(=[NH+]C(C2)(C)C)NC[C@H]3[C@@H](C1)C(=O)[O-].O.O |
| Title of publication | Plantadeprate A, a Tricyclic Monoterpene Zwitterionic Guanidium, and Related Derivatives from the Seeds of Plantago depressa. |
| Authors of publication | Zheng, Xiu-Mian; Meng, Fan-Wang; Geng, Fang; Qi, Meng; Luo, Cheng; Yang, Li; Wang, Zheng-Tao |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 11 |
| Pages of publication | 2822 - 2826 |
| a | 5.6679 ± 0.0001 Å |
| b | 13.4355 ± 0.0002 Å |
| c | 18.1813 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1384.53 ± 0.04 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.0293 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540527.cif |
| 170806 | 2015-12-06 | cif/ Updating files of 1540527 Original log message: Adding full bibliography for 1540527.cif. |
1540527.cif |
| 170274 | 2015-11-14 | cif/ Adding structures of 1540527 via cif-deposit CGI script. |
1540527.cif |
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Users of the data should acknowledge the original authors of the
structural data.