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Information card for entry 7227087
Preview
| Coordinates | 7227087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 Cl N O |
|---|---|
| Calculated formula | C18 H18 Cl N O |
| SMILES | Clc1ccc(N/C(=C\C(=O)CC)Cc2ccccc2)cc1 |
| Title of publication | Regioselective “hydroamination” of alk-3-ynones with non-symmetrical o-phenylenediamines. Synthesis of diversely substituted 3H-1,5-benzodiazepines via (Z)-3-amino-2-alkenones |
| Authors of publication | Young, Jonathon; Schäfer, Christian; Solan, Agnes; Baldrica, Anthony; Belcher, Miranda; Nişanci, Bilal; Wheeler, Kraig A.; R. Trivedi, Evan; Török, Béla; Dembinski, Roman |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 108 |
| Pages of publication | 107081 |
| a | 5.8282 ± 0.0002 Å |
| b | 10.3586 ± 0.0003 Å |
| c | 13.2061 ± 0.0004 Å |
| α | 77.465 ± 0.002° |
| β | 86.009 ± 0.002° |
| γ | 76.595 ± 0.001° |
| Cell volume | 756.91 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0316 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227087.cif |
| 188397 | 2016-11-11 | cif/ Adding structures of 7227086, 7227087, 7227088, 7227089, 7227090 via cif-deposit CGI script. |
7227087.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.