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Information card for entry 2018237
Preview
| Coordinates | 2018237.cif |
|---|---|
| Structure factors | 2018237.hkl |
| Original IUCr paper | HTML |
| Common name | 6-chloro-2-oxindole |
|---|---|
| Chemical name | 6-chloroindolin-2-one |
| Formula | C8 H6 Cl N O |
| Calculated formula | C8 H6 Cl N O |
| SMILES | O=C1Cc2c(N1)cc(cc2)Cl |
| Title of publication | 6-Chloro-2-oxindole: X-ray and DFT-calculated study |
| Authors of publication | Hachuła, Barbara; Zerzucha, Piotr; Zubko, Maciej; Kusz, Joachim |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o413 - o416 |
| a | 4.2475 ± 0.0001 Å |
| b | 12.3838 ± 0.0002 Å |
| c | 14.0372 ± 0.0002 Å |
| α | 90° |
| β | 92.898 ± 0.002° |
| γ | 90° |
| Cell volume | 737.42 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0263 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0682 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180851 (current) | 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 2/01/82. |
2018237.cif 2018237.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. |
2018237.cif 2018237.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018237.cif 2018237.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. | 2018237.cif 2018237.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2018237.cif 2018237.hkl |
| 28961 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018237 via cif-deposit CGI script. |
2018237.cif |
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