Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7152754
Preview
| Coordinates | 7152754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H25 F N2 O3 |
|---|---|
| Calculated formula | C34 H25 F N2 O3 |
| SMILES | [C@@H]12c3ccccc3C=CN2[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2ccc(C)cc2)[C@@]21C(=O)Nc1ccc(cc21)F.[C@H]12c3ccccc3C=CN2[C@@H](C(=O)c2ccccc2)[C@H](C(=O)c2ccc(C)cc2)[C@]21C(=O)Nc1ccc(cc21)F |
| Title of publication | Facile synthesis of spiro[indoline-3,3'-pyrrolo[1,2-a]quinolines] and spiro[indoline-3,1'-pyrrolo[2,1-a]isoquinolines] via 1,3-dipolar cycloaddition reactions of heteroaromatic ammonium salts with 3-phenacylideneoxindoles. |
| Authors of publication | Wu, Lei; Sun, Jing; Yan, Chao-Guo |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 47 |
| Pages of publication | 9452 - 9463 |
| a | 10.5214 ± 0.0014 Å |
| b | 9.2191 ± 0.0012 Å |
| c | 32.976 ± 0.004 Å |
| α | 90° |
| β | 107.588 ± 0.004° |
| γ | 90° |
| Cell volume | 3049.1 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1111 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1838 |
| Weighted residual factors for all reflections included in the refinement | 0.2059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152754.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7152754.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152754.cif |
| 71756 | 2013-01-20 | cif/ Adding structures of 7152752, 7152753, 7152754, 7152755, 7152756 via cif-deposit CGI script. |
7152754.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.