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Information card for entry 2240811
Preview
| Coordinates | 2240811.cif |
|---|---|
| Structure factors | 2240811.hkl |
| Original IUCr paper | HTML |
| Formula | C13 H13 N O4 |
|---|---|
| Calculated formula | C13 H13 N O4 |
| SMILES | [C@H]12C[C@@H](CN2C(=O)OCc2ccccc2)OC1=O |
| Title of publication | Crystal structure of benzyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate |
| Authors of publication | Krishnamurthy, Suvratha; Jalli, Venkataprasad; Vagvala, Tarun Chand; Moriguchi, Tetsuji; Tsuge, Akihiko |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o447 - o448 |
| a | 11.212 ± 0.002 Å |
| b | 8.8943 ± 0.0016 Å |
| c | 12.258 ± 0.002 Å |
| α | 90° |
| β | 105.345 ± 0.002° |
| γ | 90° |
| Cell volume | 1178.8 ± 0.4 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0279 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240811.cif 2240811.hkl |
| 138442 | 2015-06-06 | cif/ hkl/ Adding structures of 2240811 via cif-deposit CGI script. |
2240811.cif 2240811.hkl |
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public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.