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Information card for entry 2228690
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| Coordinates | 2228690.cif |
|---|---|
| Structure factors | 2228690.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>RS</i>)-1-[5-(2-Chloropropyl)indolin-1-yl]ethanone |
|---|---|
| Formula | C13 H16 Cl N O |
| Calculated formula | C13 H16 Cl N O |
| SMILES | CC(Cc1ccc2c(c1)CCN2C(=O)C)Cl |
| Title of publication | (<i>RS</i>)-1-[5-(2-Chloropropyl)indolin-1-yl]ethanone |
| Authors of publication | Yang, Xue-Mei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o51 |
| a | 6.9041 ± 0.0005 Å |
| b | 8.4887 ± 0.0006 Å |
| c | 10.6463 ± 0.0007 Å |
| α | 76.423 ± 0.001° |
| β | 86.955 ± 0.001° |
| γ | 89.969 ± 0.001° |
| Cell volume | 605.61 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0503 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228690.cif 2228690.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228690.cif 2228690.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228690.cif 2228690.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. | 2228690.cif 2228690.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228690.cif 2228690.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228690.cif 2228690.hkl |
| 9822 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228690 via cif-deposit CGI script. |
2228690.cif |
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Users of the data should acknowledge the original authors of the
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