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Information card for entry 1567230
Preview
| Coordinates | 1567230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H74 Cl3 F0 N4 O8 S0 Sc |
|---|---|
| Calculated formula | C42 H74 Cl3 N4 O8 Sc |
| SMILES | [Sc]123([O]=C(Nc4c(C(C)C)cccc4C(C)C)[C@H]4N(=[O]1)(CCCC4)CCCN1(=[O]2)CCCC[C@H]1C(=[O]3)Nc1c(cccc1C(C)C)C(C)C)(Cl)[OH2].[Cl-].[Cl-].OC.OC.OC |
| Title of publication | Asymmetric Synthesis of Chromanone Lactones via Vinylogous Conjugate Addition of Butenolide to 2-Ester Chromones |
| Authors of publication | Li, Yi; Xin, Shuang; Weng, Rui; Liu, Xiaohua; Feng, Xiaoming |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 13.2602 ± 0.0004 Å |
| b | 14.244 ± 0.0005 Å |
| c | 25.4714 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4811 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276576 (current) | 2022-07-06 | cif/ Adding structures of 1567230 via cif-deposit CGI script. |
1567230.cif |
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Users of the data should acknowledge the original authors of the
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