Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231033
Preview
| Coordinates | 2231033.cif |
|---|---|
| Structure factors | 2231033.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Allyl-8-methoxy-3-phenyl-3,4-dihydro-2<i>H</i>-benzo[<i>e</i>][1,3]oxazine |
|---|---|
| Formula | C18 H19 N O2 |
| Calculated formula | C18 H19 N O2 |
| SMILES | C=CCc1cc2CN(COc2c(c1)OC)c1ccccc1 |
| Title of publication | 6-Allyl-8-methoxy-3-phenyl-3,4-dihydro-2<i>H</i>-benzo[<i>e</i>][1,3]oxazine |
| Authors of publication | Zhu, Jing; Ren, Zhi-Dong; Liu, Yang; Zhao, Lei; Wu, Yong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2056 |
| a | 8.4087 ± 0.0005 Å |
| b | 9.4852 ± 0.0005 Å |
| c | 10.7735 ± 0.0007 Å |
| α | 99.193 ± 0.005° |
| β | 98.9 ± 0.005° |
| γ | 115.476 ± 0.006° |
| Cell volume | 741.3 ± 0.09 Å3 |
| Cell temperature | 291.15 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/10. |
2231033.cif 2231033.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231033.cif 2231033.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231033.cif 2231033.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. | 2231033.cif 2231033.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231033.cif 2231033.hkl |
| 26925 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231033 via cif-deposit CGI script. |
2231033.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.