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Information card for entry 2300453
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| Coordinates | 2300453.cif |
|---|---|
| Structure factors | 2300453.hkl |
| Original paper (by DOI) | HTML |
| Common name | tolbutamide III |
|---|---|
| Chemical name | N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide |
| Formula | C12 H18 N2 O3 S |
| Calculated formula | C12 H18 N2 O3 S |
| SMILES | S(=O)(=O)(NC(=O)NCCCC)c1ccc(cc1)C |
| Title of publication | Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods |
| Authors of publication | Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2014 |
| Journal volume | 47 |
| Journal issue | 2 |
| Pages of publication | 659 - 667 |
| a | 11.80943 ± 0.00051 Å |
| b | 9.06147 ± 0.00044 Å |
| c | 13.99082 ± 0.00092 Å |
| α | 90° |
| β | 104.584 ± 0.0024° |
| γ | 90° |
| Cell volume | 1448.93 ± 0.13 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 R(I) for significantly intense reflections | 0.053 |
| Goodness-of-fit parameter for all reflections | 2.39 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181918 (current) | 2016-04-06 | hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/04 |
2300453.cif 2300453.hkl |
| 181326 | 2016-04-03 | hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/30. |
2300453.cif 2300453.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. |
2300453.cif 2300453.hkl |
| 131921 | 2015-02-17 | cif/2/ (antanas@koala.ibt.lt) Moving '_cell_length_a' tag out of the loop in CIFs 2004587, 2013049, 2104142, 2300449, 2300450, 2300451, 2300452, 2300453, 2300454, 2300455, 2300456. |
2300453.cif 2300453.hkl |
| 108860 | 2014-04-03 | cif/ hkl/ Adding structures of 2300448, 2300449, 2300450, 2300451, 2300452, 2300453, 2300454, 2300455, 2300456 via cif-deposit CGI script. |
2300453.cif 2300453.hkl |
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Users of the data should acknowledge the original authors of the
structural data.