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Information card for entry 1502639
Preview
| Coordinates | 1502639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 4-(2,4-Dichlorophenyl)-1,4-dihydro-2-(1H-indol-3-yl)-6-(pyridine-3- carbonitrile |
|---|---|
| Chemical name | 4-(2,4-Dichlorophenyl)-2-(1<i>H</i>-indol-3-yl)-6-(2-pyridyl)- 1,4-dihydropyridine-4-carbonitrile |
| Formula | C25 H16 Cl2 N4 |
| Calculated formula | C25 H16 Cl2 N4 |
| SMILES | Clc1c(C2C(=C(NC(=C2)c2ccccn2)c2c3ccccc3[nH]c2)C#N)ccc(Cl)c1 |
| Title of publication | Simple and Convenient Approach to the Kr€ohnke Pyridine Type Synthesis of Functionalized Indol-3-yl Pyridine Derivatives Using 3-Cyanoacetyl Indole |
| Authors of publication | Thirumurugan, Prakasam; Nandakumar, A.; Muralidharan, D.; Perumal, Paramasivan T. |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 161 |
| a | 8.0158 ± 0.0009 Å |
| b | 10.0261 ± 0.0012 Å |
| c | 14.3653 ± 0.0017 Å |
| α | 72.26 ± 0.006° |
| β | 79.42 ± 0.006° |
| γ | 78.224 ± 0.006° |
| Cell volume | 1067.3 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502639.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502639.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502639.cif |
| 35932 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502639 via cif-deposit CGI script. |
1502639.cif |
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