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Information card for entry 4121985
Preview
| Coordinates | 4121985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 N O3 |
|---|---|
| Calculated formula | C16 H17 N O3 |
| SMILES | O=C1N2C(=O)[C@H]3[C@@]1([C@@H](COc1c2c(ccc1)C)[C@H]3C)C |
| Title of publication | Tailoring atropisomeric maleimides for stereospecific [2 + 2] photocycloaddition-photochemical and photophysical investigations leading to visible-light photocatalysis. |
| Authors of publication | Kumarasamy, Elango; Raghunathan, Ramya; Jockusch, Steffen; Ugrinov, Angel; Sivaguru, J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 24 |
| Pages of publication | 8729 - 8737 |
| a | 10.4007 ± 0.0007 Å |
| b | 10.8621 ± 0.0007 Å |
| c | 11.9388 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1348.77 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0716 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for significantly intense reflections | 0.198 |
| Weighted residual factors for all reflections included in the refinement | 0.2027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121985.cif |
| 179021 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19. |
4121985.cif |
| 119144 | 2014-07-05 | cif/ Updating files of 4121977, 4121978, 4121979, 4121980, 4121981, 4121982, 4121983, 4121984, 4121985, 4121986, 4121987, 4121988, 4121989 Original log message: Adding full bibliography for 4121977--4121989.cif. |
4121985.cif |
| 116383 | 2014-06-11 | cif/ Adding structures of 4121977, 4121978, 4121979, 4121980, 4121981, 4121982, 4121983, 4121984, 4121985, 4121986, 4121987, 4121988, 4121989 via cif-deposit CGI script. |
4121985.cif |
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Users of the data should acknowledge the original authors of the
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