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Information card for entry 2227269
Preview
| Coordinates | 2227269.cif |
|---|---|
| Structure factors | 2227269.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3β-Acetoxy-lup-20(29)-en-28-yl 1<i>H</i>-1,2,4-triazole-1-carboxylate |
|---|---|
| Formula | C35 H53 N3 O4 |
| Calculated formula | C35 H53 N3 O4 |
| SMILES | C1C[C@@H](C([C@@H]2CC[C@]3(C)[C@@H]([C@@]12C)CC[C@H]1[C@@]3(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)COC(=O)n1cncn1)(C)C)OC(=O)C |
| Title of publication | 3β-Acetoxy-lup-20(29)-en-28-yl 1<i>H</i>-1,2,4-triazole-1-carboxylate |
| Authors of publication | Santos, R.C.; Matos Beja, A.; Salvador, J. A. R.; Paixão, J. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o3041 |
| a | 9.2108 ± 0.0004 Å |
| b | 15.5383 ± 0.0006 Å |
| c | 22.927 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3281.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0742 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209312 (current) | 2018-07-31 | cif/2/ Updating space group information in entries 2017919, 2211194, 2219668, 2227269, 2241164. |
2227269.cif 2227269.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. |
2227269.cif 2227269.hkl |
| 181193 | 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 2/22/72. |
2227269.cif 2227269.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. |
2227269.cif 2227269.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227269.cif 2227269.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. | 2227269.cif 2227269.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227269.cif 2227269.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227269.cif 2227269.hkl |
| 4306 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227269 via cif-deposit CGI script. |
2227269.cif |
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Users of the data should acknowledge the original authors of the
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