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Information card for entry 2240181
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| Coordinates | 2240181.cif |
|---|---|
| Structure factors | 2240181.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Betulinic acid methanol monosolvate |
|---|---|
| Chemical name | 3β-Hydroxylup-20(29)-en-28-oic acid methanol monosolvate |
| Formula | C31 H52 O4 |
| Calculated formula | C31 H52 O4 |
| SMILES | C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC[C@H]1[C@]3(CC[C@@]2([C@@H]1[C@H](C(=C)C)CC2)C(=O)O)C)C)(C)C)O.CO |
| Title of publication | Crystal structure of betulinic acid methanol monosolvate |
| Authors of publication | Tang, Wei; Chen, Neng-Hua; Li, Guo-Qiang; Wang, Guo-Cai; Li, Yao-Lan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1242 - o1243 |
| a | 7.0988 ± 0.0002 Å |
| b | 12.3864 ± 0.0003 Å |
| c | 33.2745 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2925.78 ± 0.13 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CUKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2240181.cif 2240181.hkl |
| 181901 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240181.cif 2240181.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240181.cif 2240181.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240181.cif 2240181.hkl |
| 126932 | 2014-11-12 | cif/ hkl/ Adding structures of 2240181 via cif-deposit CGI script. |
2240181.cif 2240181.hkl |
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Users of the data should acknowledge the original authors of the
structural data.