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Information card for entry 4028931
Preview
| Coordinates | 4028931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H30 N2 O3 |
|---|---|
| Calculated formula | C29 H30 N2 O3 |
| SMILES | O=C(NC1CCCCC1)/C(=C(\O)c1ccccc1)N(Cc1ccccc1)C(=O)c1ccccc1 |
| Title of publication | Synthesis of Benzodiazepine β-Turn Mimetics by an Ugi 4CC/Staudinger/Aza-Wittig Sequence. Solving the Conformational Behavior of the Ugi 4CC Adducts |
| Authors of publication | Sañudo, María; García-Valverde, María; Marcaccini, Stefano; Delgado, Jacinto J.; Rojo, Josefa; Torroba, Tomás |
| Journal of publication | The Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 2189 - 2192 |
| a | 30.524 ± 0.008 Å |
| b | 18.141 ± 0.005 Å |
| c | 9.129 ± 0.002 Å |
| α | 90° |
| β | 97.13 ± 0.005° |
| γ | 90° |
| Cell volume | 5016 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0819 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Weighted residual factors for all reflections included in the refinement | 0.1559 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4028931.cif |
| 178468 | 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 4/02/89. |
4028931.cif |
| 99141 | 2014-01-30 | cif/ Adding structures of 4028930, 4028931, 4028932, 4028933 via cif-deposit CGI script. |
4028931.cif |
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Users of the data should acknowledge the original authors of the
structural data.