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Information card for entry 1542481
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| Coordinates | 1542481.cif |
|---|---|
| Structure factors | 1542481.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-(5-bromo-2-iodoanilino)cyclopent-1-ene-1-carboxylate |
|---|---|
| Formula | C14 H15 Br I N O2 |
| Calculated formula | C14 H15 Br I N O2 |
| SMILES | c1(ccc(c(c1)NC1=C(CCC1)C(=O)OCC)I)Br |
| Title of publication | Ethyl 2-(5-bromo-2-iodoanilino)cyclopent-1-ene-1-carboxylate |
| Authors of publication | Barnes, Paul; Storey, John M. D.; Harrison, William T. A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x152178 |
| a | 7.3066 ± 0.0004 Å |
| b | 7.9672 ± 0.0004 Å |
| c | 12.8467 ± 0.0007 Å |
| α | 72.994 ± 0.003° |
| β | 86.5 ± 0.003° |
| γ | 87.152 ± 0.003° |
| Cell volume | 713.42 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0803 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542481.cif 1542481.hkl |
| 177530 | 2016-03-04 | cif/ Updating files of 1542481 Original log message: Adding full bibliography for 1542481.cif. |
1542481.cif 1542481.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542481.cif 1542481.hkl |
| 176537 | 2016-02-17 | cif/ hkl/ Adding structures of 1542481 via cif-deposit CGI script. |
1542481.cif 1542481.hkl |
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Users of the data should acknowledge the original authors of the
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