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Information card for entry 2239429
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| Coordinates | 2239429.cif |
|---|---|
| Structure factors | 2239429.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 1-benzyl-5-methyl-2,4-diphenyl-1<i>H</i>-pyrrole-3-carboxylate |
|---|---|
| Formula | C26 H23 N O2 |
| Calculated formula | C26 H23 N O2 |
| SMILES | COC(=O)c1c(c2ccccc2)c(n(c1c1ccccc1)Cc1ccccc1)C |
| Title of publication | Methyl 1-benzyl-5-methyl-2,4-diphenyl-1<i>H</i>-pyrrole-3-carboxylate |
| Authors of publication | Lopchuk, Justin M.; Gribble, Gordon W.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o338 - o339 |
| a | 8.8056 ± 0.0002 Å |
| b | 10.6638 ± 0.0002 Å |
| c | 21.8315 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2050 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239429.cif 2239429.hkl |
| 181313 | 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 2/23/94. |
2239429.cif 2239429.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. |
2239429.cif 2239429.hkl |
| 110712 | 2014-04-19 | cif/ hkl/ Adding structures of 2239429 via cif-deposit CGI script. |
2239429.cif 2239429.hkl |
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Users of the data should acknowledge the original authors of the
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