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Information card for entry 2228602
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| Coordinates | 2228602.cif |
|---|---|
| Structure factors | 2228602.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | Bonvalotidine A acetone solvate |
|---|---|
| Chemical name | 5,6β-dihydroxy-1α,14α,16β-trimethoxy-4-methyl-7β,8-methylenedioxy- 20-ethylaconitan-6-yl acetate acetone monosolvate |
| Formula | C30 H47 N O9 |
| Calculated formula | C30 H47 N O9 |
| SMILES | O([C@H]1CC[C@@]2([C@@]3(O)[C@H](OC(=O)C)[C@]45OCO[C@@]64[C@@H]4[C@H]([C@]13[C@@H]5N(C2)CC)C[C@@H]([C@@H]4OC)[C@@H](OC)C6)C)C.O=C(C)C |
| Title of publication | Bonvalotidine A acetone solvate from <i>Delphinium bonvalotii</i> Franch |
| Authors of publication | Li, Shu-Hua; Chen, Feng-Zheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3319 |
| a | 8.426 ± 0.0008 Å |
| b | 9.5546 ± 0.0007 Å |
| c | 35.237 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2836.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0482 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228602.cif 2228602.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228602.cif 2228602.hkl |
| 181207 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228602.cif 2228602.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228602.cif 2228602.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228602.cif 2228602.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228602.cif 2228602.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228602.cif 2228602.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228602.cif 2228602.hkl |
| 5804 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228602, 2228603, 2228604, 2228605, 2228606, 2228607, 2228608, 2228609, 2228610, 2228611 via cif-deposit CGI script. |
2228602.cif |
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