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Information card for entry 1547096
Preview
| Coordinates | 1547096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H17 N3 O3 |
|---|---|
| Calculated formula | C21 H17 N3 O3 |
| SMILES | O(C(=O)CC1(c2nc3cc(ccc3c3c2c(N(C1=O)C)ccc3)C#N)C)C |
| Title of publication | Photoredox Catalysis: Construction of Polyheterocycles via Alkoxycarbonylation/Addition/Cyclization Sequence. |
| Authors of publication | Li, Xuanxuan; Fang, Xinxin; Zhuang, Shengyi; Liu, Ping; Sun, Peipei |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 13 |
| Pages of publication | 3580 - 3583 |
| a | 20.109 Å |
| b | 20.109 Å |
| c | 9.5683 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3869.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1486 |
| Weighted residual factors for all reflections included in the refinement | 0.1549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200614 (current) | 2017-09-12 | cif/ Adding structures of 1547096 via cif-deposit CGI script. |
1547096.cif |
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