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Information card for entry 2018642
Preview
| Coordinates | 2018642.cif |
|---|---|
| Structure factors | 2018642.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>S</i>)-(-)-4-[(4-Fluoroisoquinolin-5-yl)sulfonyl]-3-methyl-1,4- diazepan-1-ium chloride |
|---|---|
| Formula | C15 H19 Cl F N3 O2 S |
| Calculated formula | C15 H19 Cl F N3 O2 S |
| SMILES | c1ncc(c2c(cccc12)S(=O)(=O)N1[C@@H](C)C[NH2+]CCC1)F.[Cl-] |
| Title of publication | Three derivatives of 4-fluoro-5-sulfonylisoquinoline |
| Authors of publication | Ohba, Shigeru; Gomi, Noriaki; Ohgiya, Tadaaki; Shibuya, Kimiyuki |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o427 - o430 |
| a | 12.379 ± 0.008 Å |
| b | 19.294 ± 0.014 Å |
| c | 6.835 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1632.5 ± 1.9 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.1659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018642.cif 2018642.hkl |
| 180855 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018642.cif 2018642.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018642.cif 2018642.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018642.cif 2018642.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. | 2018642.cif 2018642.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018642.cif 2018642.hkl |
| 69994 | 2012-12-21 | cif/ Adding structures of 2018640, 2018641, 2018642 via cif-deposit CGI script. |
2018642.cif |
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Users of the data should acknowledge the original authors of the
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