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Information card for entry 4116054
Preview
| Coordinates | 4116054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2S,3R,4S)-5,5-diphenyl-2-methoxycarbonyl-3-(4-methoxyphenyl)- 4-nitropyrrolidine |
|---|---|
| Formula | C25 H24 N2 O5 |
| Calculated formula | C25 H24 N2 O5 |
| SMILES | O=C(OC)[C@H]1NC([C@@H](N(=O)=O)[C@@H]1c1ccc(OC)cc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Origins of the Loss of Concertedness in Pericyclic Reactions: Theoretical Prediction and Direct Observation of Stepwise Mechanisms in [3 + 2] Thermal Cycloadditions |
| Authors of publication | Silvia Vivanco; Begoña Lecea; Ana Arrieta; Pilar Prieto; Iñaki Morao; Anthony Linden; Fernando P. Cossío |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2000 |
| Journal volume | 122 |
| Pages of publication | 6078 - 6092 |
| a | 10.797 ± 0.002 Å |
| b | 22.824 ± 0.004 Å |
| c | 8.768 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2160.7 ± 0.9 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 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 significantly intense reflections | 0.0399 |
| Weighted residual factors for all reflections included in the refinement | 0.0359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.767 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4116054.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4116054.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4116054.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116054.cif |
| 70630 | 2013-01-02 | cif/ Adding structures of 4116054 via cif-deposit CGI script. |
4116054.cif |
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Users of the data should acknowledge the original authors of the
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