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Information card for entry 2300431
Preview
| Coordinates | 2300431.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H23 N3 O5 S2 |
|---|---|
| Calculated formula | C17 H23 N3 O5 S2 |
| SMILES | S(=O)(=O)(N=C1SC=CN1)c1ccc(NC(=O)OC(C)(C)C)cc1.O=C(C)C |
| Title of publication | Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist? |
| Authors of publication | Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2011 |
| Journal volume | 44 |
| Journal issue | 1 |
| Pages of publication | 213 - 215 |
| a | 7.811 ± 0.004 Å |
| b | 17.503 ± 0.01 Å |
| c | 15.892 ± 0.009 Å |
| α | 90° |
| β | 103.305 ± 0.017° |
| γ | 90° |
| Cell volume | 2114 ± 2 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1686 |
| Weighted residual factors for all reflections included in the refinement | 0.2 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.814 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 2300341 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297499 (current) | 2025-01-28 | Added notes and warnings that describe the origin of some of the entries. Marked entries 2300394 and 2300396 as suboptimal stuctures of entry 2300395. |
2300431.cif |
| 209649 | 2018-08-13 | cif/2/30/ Updating bibliography in entries 2300304-2300351, 2300394-2300441. Marking entries 2300394-2300441 as duplicates of entries 2300304-2300351. |
2300431.cif |
| 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. |
2300431.cif |
| 99173 | 2014-01-30 | cif/ Adding structures of 2300394, 2300395, 2300396, 2300397, 2300398, 2300399, 2300400, 2300401, 2300402, 2300403, 2300404, 2300405, 2300406, 2300407, 2300408, 2300409, 2300410, 2300411, 2300412, 2300413, 2300414, 2300415, 2300416, 2300417, 2300418, 2300419, 2300420, 2300421, 2300422, 2300423, 2300424, 2300425, 2300426, 2300427, 2300428, 2300429, 2300430, 2300431, 2300432, 2300433, 2300434, 2300435, 2300436, 2300437, 2300438, 2300439, 2300440, 2300441 via cif-deposit CGI script. |
2300431.cif |
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Users of the data should acknowledge the original authors of the
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