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Information card for entry 7116104
Preview
| Coordinates | 7116104.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(5-hydroxy-4-methyl-2-(4-methyl-3-nitropyrrolidin-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-3-yl)ethyl 2-methylbenzoate |
|---|---|
| Formula | C27 H27 Br N2 O5 |
| Calculated formula | C27 H27 Br N2 O5 |
| Title of publication | Trienamine-mediated asymmetric [4+2]-cycloaddition of alpha,beta-unsaturated ester surrogates applying 4-nitro-5-styrylisoxazoles |
| Authors of publication | Yang Li; Francisco Javier Lopez-Delgado; Danny Kaare Bech Jorgensen; Rune Pagh Nielsen; Hao Jiang; Karl Anker Jorgensen |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 15689 |
| a | 5.8905 ± 0.00007 Å |
| b | 23.7962 ± 0.0003 Å |
| c | 9.09712 ± 0.00012 Å |
| α | 90° |
| β | 102.961 ± 0.0013° |
| γ | 90° |
| Cell volume | 1242.67 ± 0.03 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1355 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116104.cif |
| 180275 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61. |
7116104.cif |
| 129046 | 2014-12-24 | cif/ Adding structures of 7116104 via cif-deposit CGI script. |
7116104.cif |
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Users of the data should acknowledge the original authors of the
structural data.