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Information card for entry 1544661
Preview
| Coordinates | 1544661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H17 N |
|---|---|
| Calculated formula | C17 H17 N |
| SMILES | N1=C(c2cc3c(cc2)cccc3)CC[C@@]1(C=C)C |
| Title of publication | Enantioselective Narasaka-Heck cyclizations: synthesis of tetrasubstituted nitrogen-bearing stereocenters. |
| Authors of publication | Race, Nicholas J.; Faulkner, Adele; Fumagalli, Gabriele; Yamauchi, Takayuki; Scott, James S.; Rydén-Landergren, Marie; Sparkes, Hazel A.; Bower, John F. |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 1981 - 1985 |
| a | 6.077 ± 0.0011 Å |
| b | 7.7665 ± 0.0014 Å |
| c | 27.619 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1303.5 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| 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 | 0.0273 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.071 |
| Weighted residual factors for all reflections included in the refinement | 0.0711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544661.cif |
| 196361 | 2017-05-06 | cif/ Updating files of 1544660, 1544661 Original log message: Adding full bibliography for 1544660--1544661.cif. |
1544661.cif |
| 193736 | 2017-03-05 | cif/ Updating files of 1544660, 1544661 Original log message: Adding full bibliography for 1544660--1544661.cif. |
1544661.cif |
| 188663 | 2016-11-25 | cif/ Adding structures of 1544660, 1544661 via cif-deposit CGI script. |
1544661.cif |
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Users of the data should acknowledge the original authors of the
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