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Information card for entry 2240013
Preview
| Coordinates | 2240013.cif |
|---|---|
| Structure factors | 2240013.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazole-4-carbaldehyde |
|---|---|
| Formula | C15 H13 N3 O |
| Calculated formula | C15 H13 N3 O |
| SMILES | O=Cc1c(n(nc1C)c1ccccc1)n1cccc1 |
| Title of publication | Crystal structure of 3-methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazole-4-carbaldehyde |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Emary, Talaat I.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1131 - o1132 |
| a | 9.5807 ± 0.0008 Å |
| b | 15.172 ± 0.0013 Å |
| c | 8.737 ± 0.0008 Å |
| α | 90° |
| β | 93.618 ± 0.0011° |
| γ | 90° |
| Cell volume | 1267.47 ± 0.19 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240013.cif 2240013.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240013.cif 2240013.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240013.cif 2240013.hkl |
| 124359 | 2014-09-28 | cif/ hkl/ Adding structures of 2240013 via cif-deposit CGI script. |
2240013.cif 2240013.hkl |
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Users of the data should acknowledge the original authors of the
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