Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027073
Preview
| Coordinates | 4027073.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H35 N O |
|---|---|
| Calculated formula | C26 H35 N O |
| SMILES | O(c1cc2C3=C(C4(Nc2c(c1)C1=CCCCC1)CCCCC4)CCCC3)CC |
| Title of publication | Unexpected 5,6,7,8,9,10-Hexahydro-6,6-pentamethylenephenanthridines and 2,3,4,5-Tetrahydro-4,4-tetramethylene-1H-cyclopenta[c]quinolines from Skraup-Doebner-Von Miller Quinoline Synthesis and Their Implications for the Mechanism of That Reaction |
| Authors of publication | Jean Fotie; Hilaire V. Kemami Wangun; Frank R. Fronczek; Nancy Massawe; Bijay T. Bhattarai; Jessica L. Rhodus; Thomas A. Singleton; D. Scott Bohle |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 2784 - 2790 |
| a | 18.545 ± 0.003 Å |
| b | 10.021 ± 0.002 Å |
| c | 11.5921 ± 0.0015 Å |
| α | 90° |
| β | 92.327 ± 0.01° |
| γ | 90° |
| Cell volume | 2152.5 ± 0.6 Å3 |
| Cell temperature | 95 ± 0.5 K |
| Ambient diffraction temperature | 95 ± 0.5 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 | 0.0833 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027073.cif |
| 178449 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70. |
4027073.cif |
| 81141 | 2013-04-14 | cif/ Adding structures of 4027073 via cif-deposit CGI script. |
4027073.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.