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Information card for entry 4027301
Preview
| Coordinates | 4027301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 N3 O3 S |
|---|---|
| Calculated formula | C20 H19 N3 O3 S |
| SMILES | S(=O)(=O)(C)N1C(c2n(cc(c3ccccc3)n2)CCC1=O)c1ccccc1 |
| Title of publication | Copper(I)-Catalyzed Cascade Sulfonimidate to Sulfonamide Rearrangement: Synthesis of Imidazo[1,2-a][1,4]diazepin-7(6H)-one |
| Authors of publication | Muthupandi Nagaraj; Muthusamy Boominathan; Devanathan Perumal; Shanmugam Muthusubramanian; Nattamai Bhuvanesh |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 6319 - 6326 |
| a | 6.1261 ± 0.0008 Å |
| b | 28.654 ± 0.004 Å |
| c | 10.7204 ± 0.0016 Å |
| α | 90° |
| β | 103.418 ± 0.007° |
| γ | 90° |
| Cell volume | 1830.5 ± 0.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0731 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1553 |
| Weighted residual factors for all reflections included in the refinement | 0.1595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4027301.cif |
| 178452 | 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 4/02/73. |
4027301.cif |
| 81377 | 2013-04-15 | cif/ Adding structures of 4027301 via cif-deposit CGI script. |
4027301.cif |
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Users of the data should acknowledge the original authors of the
structural data.