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Information card for entry 2107461
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| Coordinates | 2107461.cif |
|---|---|
| Structure factors | 2107461.hkl |
| Original IUCr paper | HTML |
| Common name | (1) |
|---|---|
| Formula | C9 H7 N O4 |
| Calculated formula | C9 H7 N O4 |
| SMILES | o1c2ccccc2n(c1=O)CC(=O)O |
| Title of publication | Charge density of the biologically active molecule (2-oxo-1,3-benzoxazol-3(2<i>H</i>)-yl)acetic acid |
| Authors of publication | Wang, Ai; Ashurov, Jamshid; Ibragimov, Aziz; Wang, Ruimin; Mouhib, Halima; Mukhamedov, Nasir; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 142 - 150 |
| a | 12.76 ± 0.0002 Å |
| b | 8.0593 ± 0.0001 Å |
| c | 16.6668 ± 0.0002 Å |
| α | 90° |
| β | 104.61 ± 0.0005° |
| γ | 90° |
| Cell volume | 1658.53 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1445 |
| 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 |
|---|---|---|---|
| 181885 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/74. |
2107461.cif 2107461.hkl |
| 176605 | 2016-02-17 | cif/ Updating files of 2107461 Original log message: Adding full bibliography for 2107461.cif. |
2107461.cif 2107461.hkl |
| 176554 | 2016-02-17 | cif/ Updating files of 2107461 Original log message: Adding full bibliography for 2107461.cif. |
2107461.cif 2107461.hkl |
| 175329 | 2016-01-31 | cif/ hkl/ Adding structures of 2107461 via cif-deposit CGI script. |
2107461.cif 2107461.hkl |
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Users of the data should acknowledge the original authors of the
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