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Information card for entry 4030601
Preview
| Coordinates | 4030601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H27 N3 O2 |
|---|---|
| Calculated formula | C24 H27 N3 O2 |
| SMILES | C1(CCCCC1)NC(=O)CN1C(=O)[C@@H](C)N=C(c2ccccc2)c2ccccc12 |
| Title of publication | Integrated Ugi-Based Assembly of Functionally, Skeletally, and Stereochemically Diverse 1,4-Benzodiazepin-2-ones. |
| Authors of publication | Azuaje, Jhonny; Pérez-Rubio, José M; Yaziji, Vicente; El Maatougui, Abdelaziz; González-Gomez, José Carlos; Sánchez-Pedregal, V\?íctor M; Navarro-Vázquez, Armando; Masaguer, Christian F.; Teijeira, Marta; Sotelo, Eddy |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1533 - 1549 |
| a | 4.8715 ± 0.0002 Å |
| b | 13.7364 ± 0.0005 Å |
| c | 31.9079 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2135.18 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.076 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178485 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06. |
4030601.cif |
| 132953 | 2015-03-04 | cif/ Updating files of 4030599, 4030600, 4030601 Original log message: Adding full bibliography for 4030599--4030601.cif. |
4030601.cif |
| 130790 | 2015-02-04 | cif/ Adding structures of 4030601 via cif-deposit CGI script. |
4030601.cif |
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Users of the data should acknowledge the original authors of the
structural data.