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Information card for entry 7206447
Preview
| Coordinates | 7206447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 N O9 |
|---|---|
| Calculated formula | C22 H19 N O9 |
| SMILES | N(C1=C(C(=O)OC1)C1(O)C(=O)c2c(C1=O)cccc2)c1c(O)ccc(c1)C(=O)O.OCC |
| Title of publication | [4+2+1] Domino cyclization in water for chemo- and regioselective synthesis of spiro-substituted benzo[b]furo[3,4-e][1,4]diazepine derivatives |
| Authors of publication | Cheng, Chuang; Jiang, Bo; Tu, Shu-Jiang; Li, Guigen |
| Journal of publication | Green Chemistry |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 8 |
| Pages of publication | 2107 |
| a | 14.9522 ± 0.0015 Å |
| b | 18.8553 ± 0.0019 Å |
| c | 7.6472 ± 0.0006 Å |
| α | 90° |
| β | 102.114 ± 0.002° |
| γ | 90° |
| Cell volume | 2108 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1682 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.0681 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206447.cif |
| 180395 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/64. |
7206447.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206447.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206447.cif |
| 27472 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7206446, 7206447 via cif-deposit CGI script. |
7206447.cif |
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Users of the data should acknowledge the original authors of the
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