Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031560
Preview
| Coordinates | 4031560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H24 |
|---|---|
| Calculated formula | C34 H24 |
| SMILES | c1cccc2c1C1(c3c2cccc3)c2ccc(cc2C(=C1c1ccccc1)c1ccccc1)C |
| Title of publication | One-Pot Synthesis of Polysubstituted Spirofluorene-Indene via Ru(II)-Catalyzed [3 + 2] Annulation and Intramolecular Friedel-Crafts Cyclization. |
| Authors of publication | Zhu, Yu-Qin; Dong, Lin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 20 |
| Pages of publication | 9973 - 9979 |
| a | 10.4443 ± 0.0004 Å |
| b | 17.7411 ± 0.0008 Å |
| c | 12.8612 ± 0.0007 Å |
| α | 90° |
| β | 92.33 ± 0.004° |
| γ | 90° |
| Cell volume | 2381.12 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0687 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031560.cif |
| 170094 | 2015-11-06 | cif/ Updating files of 4031560 Original log message: Adding full bibliography for 4031560.cif. |
4031560.cif |
| 160970 | 2015-10-08 | cif/ Adding structures of 4031560 via cif-deposit CGI script. |
4031560.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.