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Information card for entry 2240800
Preview
| Coordinates | 2240800.cif |
|---|---|
| Structure factors | 2240800.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl (2<i>Z</i>)-3-(4-chlorophenyl)-2-[(3-methyl-1<i>H</i>-indol-1-yl)methyl]prop-2-enoate |
|---|---|
| Formula | C20 H18 Cl N O2 |
| Calculated formula | C20 H18 Cl N O2 |
| SMILES | Clc1ccc(/C=C(Cn2c3ccccc3c(c2)C)/C(=O)OC)cc1 |
| Title of publication | Crystal structure of methyl (2<i>Z</i>)-3-(4-chlorophenyl)-2-[(3-methyl-1<i>H</i>-indol-1-yl)methyl]prop-2-enoate |
| Authors of publication | Selvanayagam, S.; Sridhar, B.; Kathiravan, S.; Raghunathan, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 720 - 722 |
| a | 9.5867 ± 0.0005 Å |
| b | 15.9077 ± 0.0008 Å |
| c | 10.8902 ± 0.0006 Å |
| α | 90° |
| β | 94.787 ± 0.001° |
| γ | 90° |
| Cell volume | 1654.99 ± 0.15 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0535 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240800.cif 2240800.hkl |
| 137563 | 2015-05-30 | cif/ hkl/ Adding structures of 2240800 via cif-deposit CGI script. |
2240800.cif 2240800.hkl |
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Users of the data should acknowledge the original authors of the
structural data.