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Information card for entry 7151741
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| Coordinates | 7151741.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5S,6S)-Dimethyl 8-bromo-6-hydroxyl-4-isopropyl-5-(2-pyridyl)- 5,6-dihydrobenzo(d)furo(3,2-b)azepine-2,3-dicarboxylate |
|---|---|
| Chemical name | 5S,6S)-Dimethyl 8-bromo-6-hydroxyl-4-isopropyl-5- (2-pyridyl)-5,6-dihydrobenzo[d]furo[3,2-b]azepine-2,3-dicarboxylate |
| Formula | C24 H23 Br N2 O6 |
| Calculated formula | C24 H23 Br N2 O6 |
| SMILES | Brc1ccc2c(c1)[C@@H]([C@H](c1ccccn1)N(C(C)C)c1c(C(=O)OC)c(C(=O)OC)oc21)O.Brc1ccc2c(c1)[C@H]([C@@H](c1ccccn1)N(C(C)C)c1c(C(=O)OC)c(C(=O)OC)oc21)O |
| Title of publication | The multicomponent reaction of imidazo[1,5-a]pyridine carbenes with phthalaldehydes and dimethyl acetylenedicarboxylate: a facile construction of benzo[d]furo[3,2-b]azepines. |
| Authors of publication | Pan, Huan-Rui; Wang, Xiao-Rong; Yan, Cai-Xia; Sun, Zhong-Xin; Cheng, Ying |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 2166 - 2174 |
| a | 7.9953 ± 0.0017 Å |
| b | 12.083 ± 0.003 Å |
| c | 13.275 ± 0.003 Å |
| α | 65.855 ± 0.003° |
| β | 88.718 ± 0.004° |
| γ | 84.251 ± 0.004° |
| Cell volume | 1164.1 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151741.cif |
| 180303 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17. |
7151741.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151741.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151741.cif |
| 21248 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151739, 7151740, 7151741 via cif-deposit CGI script. |
7151741.cif |
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