Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7205117
Preview
| Coordinates | 7205117.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H18 N2 O3 S |
|---|---|
| Calculated formula | C12 H18 N2 O3 S |
| SMILES | S(=O)(=O)(NC(=O)NCCCC)c1ccc(C)cc1 |
| Title of publication | Novel form V of tolbutamide and a high Z′ crystal structure of form III |
| Authors of publication | Nath, Naba K.; Nangia, Ashwini |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 47 |
| a | 15.851 ± 0.006 Å |
| b | 9.288 ± 0.004 Å |
| c | 19.691 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2899 ± 2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1165 |
| Residual factor for significantly intense reflections | 0.0784 |
| Weighted residual factors for significantly intense reflections | 0.2086 |
| Weighted residual factors for all reflections included in the refinement | 0.2362 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205117.cif |
| 180382 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/51. |
7205117.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205117.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205117.cif |
| 14553 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205115, 7205116, 7205117 via cif-deposit CGI script. |
7205117.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.