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Information card for entry 2232536
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| Coordinates | 2232536.cif |
|---|---|
| Structure factors | 2232536.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 4-(<i>E</i>)-3-(2-Chlorophenyl)acryloyloxytrichodermin |
|---|---|
| Chemical name | 8-{[(<i>E</i>)-3-(2-Chlorophenyl)acryloyloxy]imino}-12,13-epoxytrichethec- 9-en-4-yl (<i>E</i>)-3-(2-chlorophenyl)acrylate |
| Formula | C33 H31 Cl2 N O6 |
| Calculated formula | C33 H31 Cl2 N O6 |
| SMILES | Clc1c(/C=C/C(=O)O[C@@H]2C[C@H]3O[C@H]4[C@@]([C@@]2([C@]23OC2)C)(CC(C(=C4)C)=NOC(=O)/C=C/c2ccccc2Cl)C)cccc1 |
| Title of publication | 8-{[(<i>E</i>)-3-(2-Chlorophenyl)acryloyloxy]imino}-12,13-epoxytrichethec-9-en-4-yl (<i>E</i>)-3-(2-chlorophenyl)acrylate |
| Authors of publication | Xu, Xiao-Jun; Li, Xiao-Liang; Cheng, Jing-li; Zhao, Jin-hao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2834 |
| a | 7.2302 ± 0.0004 Å |
| b | 14.4055 ± 0.0006 Å |
| c | 14.6663 ± 0.0006 Å |
| α | 90° |
| β | 94.414 ± 0.001° |
| γ | 90° |
| Cell volume | 1523.03 ± 0.12 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0952 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2232536.cif 2232536.hkl |
| 181247 | 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 2/23/25. |
2232536.cif 2232536.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. |
2232536.cif 2232536.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232536.cif 2232536.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. | 2232536.cif 2232536.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232536.cif 2232536.hkl |
| 31210 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232536 via cif-deposit CGI script. |
2232536.cif |
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Users of the data should acknowledge the original authors of the
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