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Information card for entry 4104904
Preview
| Coordinates | 4104904.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21.5 H25.5 N4.5 O2.5 |
|---|---|
| Calculated formula | C21.5 H25.5 N4.5 O2.5 |
| SMILES | N1C(=O)NC(=O)[C@@H]2C(=C([C@H]([C@H]3[C@]12CCCC3)c1ccc(cc1)C)C#N)N.N1C(=O)NC(=O)[C@H]2C(=C([C@@H]([C@@H]3[C@@]12CCCC3)c1ccc(cc1)C)C#N)N.N(C=O)(C)C |
| Title of publication | Four-Component Domino Reaction Leading to Multifunctionalized Quinazolines |
| Authors of publication | Bo Jiang; Shu-Jiang Tu; Parminder Kaur; Walter Wever; Guigen Li |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 11660 - 11661 |
| a | 9.9003 ± 0.0012 Å |
| b | 14.2621 ± 0.0015 Å |
| c | 15.4218 ± 0.0019 Å |
| α | 78.214 ± 0.001° |
| β | 74.135 ± 0.001° |
| γ | 89.33 ± 0.002° |
| Cell volume | 2048.2 ± 0.4 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 | 0.3341 |
| Residual factor for significantly intense reflections | 0.092 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301948 (current) | 2025-08-30 | cif/4: Fixing Z values and formulae |
4104904.cif |
| 301832 | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104904.cif |
| 178795 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49. |
4104904.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104904.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104904.cif |
| 29935 | 2011-11-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4104904 via cif-deposit CGI script. |
4104904.cif |
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Users of the data should acknowledge the original authors of the
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