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Information card for entry 2240083
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| Coordinates | 2240083.cif |
|---|---|
| Structure factors | 2240083.hkl |
| Original IUCr paper | HTML |
| Common name | 3-Phenyl-4-(2-bromopropionyl)sydnone |
|---|---|
| Chemical name | 4-(2-Bromopropanoyl)-3-phenyl-1,2,3λ^5^-oxadiazol-3-ylium-5-olate |
| Formula | C11 H9 Br N2 O3 |
| Calculated formula | C11 H9 Br N2 O3 |
| SMILES | BrC(C(=O)C1=N(=NOC1=O)c1ccccc1)C |
| Title of publication | Crystal structure of 4-(2-bromopropionyl)-3-phenylsydnone |
| Authors of publication | Grossie, D.; Harrison, L.; Turnbull, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1165 - o1166 |
| a | 7.5388 ± 0.0008 Å |
| b | 7.8094 ± 0.0008 Å |
| c | 10.247 ± 0.0011 Å |
| α | 89.1333 ± 0.0014° |
| β | 77.2754 ± 0.0014° |
| γ | 72.6502 ± 0.0013° |
| Cell volume | 560.86 ± 0.1 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0273 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240083.cif 2240083.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240083.cif 2240083.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240083.cif 2240083.hkl |
| 125550 | 2014-10-19 | cif/ hkl/ Adding structures of 2240083 via cif-deposit CGI script. |
2240083.cif 2240083.hkl |
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Users of the data should acknowledge the original authors of the
structural data.