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Information card for entry 2235965
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| Coordinates | 2235965.cif |
|---|---|
| Structure factors | 2235965.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[3-(1,3-Benzothiazol-2-yl)-2,2-dimethylpropyl]-2-methyl-2,3-dihydro- 1,3-benzothiazole |
|---|---|
| Formula | C20 H22 N2 S2 |
| Calculated formula | C20 H22 N2 S2 |
| SMILES | S1c2c(NC1(CC(Cc1sc3c(n1)cccc3)(C)C)C)cccc2 |
| Title of publication | 2-[3-(1,3-Benzothiazol-2-yl)-2,2-dimethylpropyl]-2-methyl-2,3-dihydro-1,3-benzothiazole |
| Authors of publication | Yousuf, Sammer; Siddiqui, Hina; Farooq, Rabia; Choudhary, M. Iqbal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2349 |
| a | 9.8472 ± 0.0008 Å |
| b | 9.9039 ± 0.0008 Å |
| c | 11.7974 ± 0.0009 Å |
| α | 88.49 ± 0.002° |
| β | 67.006 ± 0.002° |
| γ | 60.764 ± 0.002° |
| Cell volume | 904.64 ± 0.13 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0563 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.907 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181281 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/59. |
2235965.cif 2235965.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235965.cif 2235965.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235965.cif 2235965.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235965.cif 2235965.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235965.cif 2235965.hkl |
| 66051 | 2012-09-06 | cif/ Adding structures of 2235965 via cif-deposit CGI script. |
2235965.cif |
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Users of the data should acknowledge the original authors of the
structural data.