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Information card for entry 2232032
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| Coordinates | 2232032.cif |
|---|---|
| Structure factors | 2232032.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methyl-3-{2-nitro-1-[2-(prop-2-yn-1-yloxy)phenyl]ethyl}-1<i>H</i>-indole |
|---|---|
| Formula | C20 H18 N2 O3 |
| Calculated formula | C20 H18 N2 O3 |
| SMILES | c1cccc2c1c(c(C)[nH]2)C(CN(=O)=O)c1ccccc1OCC#C |
| Title of publication | 2-Methyl-3-{2-nitro-1-[2-(prop-2-yn-1-yloxy)phenyl]ethyl}-1<i>H</i>-indole |
| Authors of publication | Narayanan, P.; Sethusankar, K.; Ramachandiran, K.; Perumal, P. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2658 |
| a | 23.3474 ± 0.0007 Å |
| b | 23.3474 ± 0.0007 Å |
| c | 12.8536 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7006.5 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0809 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181242 (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 2/23/20. |
2232032.cif 2232032.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. |
2232032.cif 2232032.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232032.cif 2232032.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. | 2232032.cif 2232032.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232032.cif 2232032.hkl |
| 29321 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232032 via cif-deposit CGI script. |
2232032.cif |
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Users of the data should acknowledge the original authors of the
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