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Information card for entry 2231682
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| Coordinates | 2231682.cif |
|---|---|
| Structure factors | 2231682.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Azidomethyl-3-methyl-1-phenylsulfonyl-1<i>H</i>-indole |
|---|---|
| Formula | C16 H14 N4 O2 S |
| Calculated formula | C16 H14 N4 O2 S |
| SMILES | c12ccccc1c(c(CN=N#N)n2S(=O)(=O)c1ccccc1)C |
| Title of publication | 2-Azidomethyl-3-methyl-1-phenylsulfonyl-1<i>H</i>-indole |
| Authors of publication | Karthikeyan, S.; Sethusankar, K.; Rajeswaran, Ganesan Gobi; Mohanakrishnan, Arasambattu K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2245 - o2246 |
| a | 11.0337 ± 0.0004 Å |
| b | 12.1424 ± 0.0004 Å |
| c | 23.2234 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3111.37 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0791 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1415 |
| Weighted residual factors for all reflections included in the refinement | 0.1658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231682.cif 2231682.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. |
2231682.cif 2231682.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231682.cif 2231682.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. | 2231682.cif 2231682.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231682.cif 2231682.hkl |
| 27813 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231682 via cif-deposit CGI script. |
2231682.cif |
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Users of the data should acknowledge the original authors of the
structural data.