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Information card for entry 7238945
Preview
| Coordinates | 7238945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3aR,9R,9aR)-10-methylene-12-[(S)-1-phenylethyl]-2,3,9,9a-tetrahydro-1H-3a,9- -(epiminoethano)cyclopenta[b]chromen-11-one |
|---|---|
| Formula | C96 H102 N4 O9 |
| Calculated formula | C96 H102 N4 O9 |
| Title of publication | Three-component reaction of 3-(diethoxyphosphoryl)coumarin, enolizable ketones and primary amines: Simple, stereoselective synthesis of benzo[1,3]oxazocine skeletons |
| Authors of publication | Deredas, D.; Albrecht, Ł.; Maniukiewicz, W.; Wojciechowski, J.; Wolf, W. M.; Paluch, P.; Janecki, T.; Różalski, M.; Krajewska, U.; Janecka, A.; Krawczyk, H. |
| Journal of publication | RSC Advances |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 19 |
| Pages of publication | 6821 |
| a | 9.3543 ± 0.0001 Å |
| b | 13.0737 ± 0.0002 Å |
| c | 16.3819 ± 0.0002 Å |
| α | 99.063 ± 0.001° |
| β | 91.667 ± 0.001° |
| γ | 90.832 ± 0.001° |
| Cell volume | 1977.21 ± 0.04 Å3 |
| Cell temperature | 291 ± 1 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7238945.cif |
| 244474 | 2019-11-28 | cif/ Adding structures of 7238940, 7238941, 7238942, 7238943, 7238944, 7238945, 7238946, 7238947 via cif-deposit CGI script. |
7238945.cif |
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Users of the data should acknowledge the original authors of the
structural data.