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Information card for entry 2019689
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| Coordinates | 2019689.cif |
|---|---|
| Structure factors | 2019689.hkl |
| Original IUCr paper | HTML |
| Common name | (R)-2(-4-Phenoxyphenylmethyl)thiirane |
|---|---|
| Chemical name | (<i>R</i>)-2-(4-Phenoxyphenylsulfonylmethyl)thiirane |
| Formula | C15 H14 O3 S2 |
| Calculated formula | C15 H14 O3 S2 |
| SMILES | S(=O)(=O)(c1ccc(Oc2ccccc2)cc1)C[C@@H]1SC1 |
| Title of publication | Enantiomers of a selective gelatinase inhibitor: (<i>R</i>)- and (<i>S</i>)-2-[(4-phenoxyphenyl)sulfonylmethyl]thiirane |
| Authors of publication | Lee, Mijoon; Hesek, Dusan; Noll, Bruce C.; Oliver, Allen G.; Mobashery, Shahriar |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 1003 - 1006 |
| a | 5.3891 ± 0.0003 Å |
| b | 28.3231 ± 0.0013 Å |
| c | 9.2503 ± 0.0004 Å |
| α | 90° |
| β | 95.434 ± 0.003° |
| γ | 90° |
| Cell volume | 1405.58 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019689.cif 2019689.hkl |
| 180864 | 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 2/01/96. |
2019689.cif 2019689.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. |
2019689.cif 2019689.hkl |
| 128091 | 2014-12-04 | cif/ Updating files of 2019689, 2019690 Original log message: Adding full bibliography for 2019689--2019690.cif. |
2019689.cif 2019689.hkl |
| 124556 | 2014-10-05 | cif/ hkl/ Adding structures of 2019689, 2019690 via cif-deposit CGI script. |
2019689.cif 2019689.hkl |
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Users of the data should acknowledge the original authors of the
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