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Information card for entry 2239445
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| Coordinates | 2239445.cif |
|---|---|
| Structure factors | 2239445.hkl |
| Original IUCr paper | HTML |
| Common name | (<i>E</i>)-13-(2-Bromophenyl)micheliolide |
|---|---|
| Chemical name | (3<i>E</i>,3a<i>S</i>,6<i>Z</i>,9<i>R</i>,9a<i>S</i>,9b<i>S</i>)-3-(2-Bromobenzylidene)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-<i>b</i>]furan-2(9b<i>H</i>)-one |
| Formula | C21 H23 Br O3 |
| Calculated formula | C21 H23 Br O3 |
| SMILES | O=C1O[C@H]2[C@H](/C1=C\c1ccccc1Br)CCC(=C1[C@@H]2[C@](C)(O)CC1)C |
| Title of publication | (<i>E</i>)-13-(2-Bromophenyl)micheliolide |
| Authors of publication | Penthala, Narsimha Reddy; Bommagani, Shobanbabu; Janganati, Venumadhav; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o251 - o252 |
| a | 7.1617 ± 0.0001 Å |
| b | 13.1615 ± 0.0002 Å |
| c | 19.2306 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1812.65 ± 0.05 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0293 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239445.cif 2239445.hkl |
| 181313 | 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 2/23/94. |
2239445.cif 2239445.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. |
2239445.cif 2239445.hkl |
| 110728 | 2014-04-19 | cif/ hkl/ Adding structures of 2239445 via cif-deposit CGI script. |
2239445.cif 2239445.hkl |
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Users of the data should acknowledge the original authors of the
structural data.