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Information card for entry 2235914
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| Coordinates | 2235914.cif |
|---|---|
| Structure factors | 2235914.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | Andirobin |
|---|---|
| Chemical name | methyl 2-{(1<i>R</i>,2<i>R</i>)-2-[(1a<i>S</i>,4<i>S</i>,4a<i>S</i>,8a<i>S</i>)- 4-(furan-3-yl)-4a-methyl-8-methylene-2- oxooctahydrooxireno[2,3-<i>d</i>]isochromen-7-yl]-2,6,6-trimethyl- 5-oxocyclohex-3-en-1-yl}acetate |
| Formula | C27 H32 O7 |
| Calculated formula | C27 H32 O7 |
| SMILES | C1=CC(=O)C([C@@H](CC(=O)OC)[C@@]1([C@H]1C(=C)[C@@]23[C@](CC1)([C@@H](c1cocc1)OC(=O)[C@@H]2O3)C)C)(C)C |
| Title of publication | Andirobin from <i>X. moluccensis</i> |
| Authors of publication | Jittaniyom, Chutima; Sommit, Damrong; Muangsin, Nongnuj; Pudhom, Khanitha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2550 - o2551 |
| a | 8.8125 ± 0.0005 Å |
| b | 12.5907 ± 0.0007 Å |
| c | 21.9393 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2434.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235914.cif 2235914.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235914.cif 2235914.hkl |
| 181281 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/59. |
2235914.cif 2235914.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235914.cif 2235914.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235914.cif 2235914.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. | 2235914.cif 2235914.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235914.cif 2235914.hkl |
| 65995 | 2012-09-06 | cif/ Adding structures of 2235914 via cif-deposit CGI script. |
2235914.cif |
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Users of the data should acknowledge the original authors of the
structural data.