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Information card for entry 4027145
Preview
| Coordinates | 4027145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (2S,4S)-4-benzyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydro -5H-pyrido[1',2':1,2]imidazo[4,5-d][1,3]diazepin-5-one |
|---|---|
| Chemical name | (2S,4S)-4-benzyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydro -5H-pyrido[1',2':1,2]imidazo[4,5-d][1,3]diazepin-5-one |
| Formula | C23 H19 N5 O3 |
| Calculated formula | C23 H19 N5 O3 |
| SMILES | N1[C@H](N[C@H](C(=O)c2n3ccccc3nc12)Cc1ccccc1)c1ccc(cc1)N(=O)=O |
| Title of publication | Selective C-Acylation of 2-Aminoimidazo[1,2-a]pyridine: Application to the Synthesis of Imidazopyridine-Fused [1,3]Diazepinones |
| Authors of publication | Nicolas Masurier; Roberta Aruta; Vincent Gaumet; Séverine Denoyelle; Emmanuel Moreau; Vincent Lisowski; Jean Martinez; Ludovic T. Maillard |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 3679 - 3685 |
| a | 9.478 ± 0.0009 Å |
| b | 18.043 ± 0.0017 Å |
| c | 11.7865 ± 0.0011 Å |
| α | 90° |
| β | 97.428 ± 0.003° |
| γ | 90° |
| Cell volume | 1998.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.138 |
| Weighted residual factors for all reflections included in the refinement | 0.1798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027145.cif |
| 178450 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71. |
4027145.cif |
| 81213 | 2013-04-14 | cif/ Adding structures of 4027145 via cif-deposit CGI script. |
4027145.cif |
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Users of the data should acknowledge the original authors of the
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