Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018795
Preview
| Coordinates | 2018795.cif |
|---|---|
| Structure factors | 2018795.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-Allyloxy-7-chloroquinoline |
|---|---|
| Formula | C12 H10 Cl N O |
| Calculated formula | C12 H10 Cl N O |
| SMILES | Clc1ccc2c(OCC=C)ccnc2c1 |
| Title of publication | Substituted 4-alkoxy-7-Cl-quinolines exhibiting π‒π stacking |
| Authors of publication | Gomes, Ligia R.; Low, John Nicolson; Wardell, James L.; de Cardoso, Laura N.; De Souza, Marcus V. N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 191 - 194 |
| a | 3.937 ± 0.0009 Å |
| b | 11.977 ± 0.003 Å |
| c | 21.482 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1013 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018795.cif 2018795.hkl |
| 180856 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/87. |
2018795.cif 2018795.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018795.cif 2018795.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018795.cif 2018795.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018795.cif 2018795.hkl |
| 75422 | 2013-03-09 | cif/ Adding structures of 2018795, 2018796, 2018797 via cif-deposit CGI script. |
2018795.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.