Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518400
Preview
| Coordinates | 1518400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H23 N O2 S |
|---|---|
| Calculated formula | C29 H23 N O2 S |
| SMILES | S(=O)(=O)(N1CC2=C(c3c(cccc3)C2c2ccccc2)c2c1cccc2)c1ccc(cc1)C |
| Title of publication | Iron-mediated carboarylation/cyclization of propargylanilines with acetals: a concise route to indeno[2,1-c]quinolines. |
| Authors of publication | Yang, Qin; Xu, Tongyu; Yu, Zhengkun |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6310 - 6313 |
| a | 25.952 ± 0.002 Å |
| b | 10.0751 ± 0.0008 Å |
| c | 17.5758 ± 0.0013 Å |
| α | 90° |
| β | 94.228 ± 0.002° |
| γ | 90° |
| Cell volume | 4583 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518400.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518400.cif |
| 131534 | 2015-02-08 | cif/ Updating files of 1518400, 1518401, 1518402 Original log message: Adding full bibliography for 1518400--1518402.cif. |
1518400.cif |
| 128473 | 2014-12-07 | cif/ Adding structures of 1518400, 1518401, 1518402 via cif-deposit CGI script. |
1518400.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.