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Information card for entry 2239249
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| Coordinates | 2239249.cif |
|---|---|
| Structure factors | 2239249.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl (2<i>Z</i>)-2-[(2-formyl-3-methyl-1<i>H</i>-indol-1-yl)methyl]-3-(4-methoxyphenyl)prop-2-enoate |
|---|---|
| Formula | C22 H21 N O4 |
| Calculated formula | C22 H21 N O4 |
| SMILES | COC(=O)C(=C/c1ccc(cc1)OC)/Cn1c2ccccc2c(c1C=O)C |
| Title of publication | Methyl (2<i>Z</i>)-2-[(2-formyl-3-methyl-1<i>H</i>-indol-1-yl)methyl]-3-(4-methoxyphenyl)prop-2-enoate |
| Authors of publication | Selvanayagam, S.; Sridhar, B.; Kathiravan, S.; Raghunathan, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o431 - o432 |
| a | 12.6009 ± 0.0013 Å |
| b | 10.7458 ± 0.0011 Å |
| c | 14.8937 ± 0.0016 Å |
| α | 90° |
| β | 111.954 ± 0.002° |
| γ | 90° |
| Cell volume | 1870.5 ± 0.3 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0748 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181892 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239249.cif 2239249.hkl |
| 181311 | 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 2/23/92. |
2239249.cif 2239249.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. |
2239249.cif 2239249.hkl |
| 108821 | 2014-04-03 | cif/ hkl/ Adding structures of 2239249 via cif-deposit CGI script. |
2239249.cif 2239249.hkl |
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