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Information card for entry 7228469
Preview
| Coordinates | 7228469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H17 N O2 |
|---|---|
| Calculated formula | C20 H17 N O2 |
| SMILES | c12c(c3ccccc3[nH]2)c(c(c2c1cccc2)C(=O)OCC)C |
| Title of publication | Rhodium(iii)-catalyzed indole-directed carbenoid aryl C–H insertion/cyclization: access to 1,2-benzocarbazoles |
| Authors of publication | Zhang, Zhenhui; Liu, Kunkun; Chen, Xun; Su, Shi-Jian; Deng, Yuanfu; Zeng, Wei |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 49 |
| Pages of publication | 30554 |
| a | 10.391 ± 0.0004 Å |
| b | 17.2188 ± 0.0006 Å |
| c | 8.7009 ± 0.0003 Å |
| α | 90° |
| β | 98.489 ± 0.004° |
| γ | 90° |
| Cell volume | 1539.71 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228469.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7228469.cif |
| 197803 | 2017-06-14 | cif/ Adding structures of 7228469, 7228470 via cif-deposit CGI script. |
7228469.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.