Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236147
Preview
| Coordinates | 2236147.cif |
|---|---|
| Structure factors | 2236147.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3'-(Ethane-1,2-diyl)bis(6-methoxy-3,4-dihydro-2<i>H</i>-1,3-benzoxazine) monohydrate |
|---|---|
| Formula | C20 H26 N2 O5 |
| Calculated formula | C20 H26 N2 O5 |
| SMILES | COc1ccc2c(c1)CN(CO2)CCN1COc2c(C1)cc(cc2)OC.O |
| Title of publication | 3,3'-(Ethane-1,2-diyl)bis(6-methoxy-3,4-dihydro-2<i>H</i>-1,3-benzoxazine) monohydrate |
| Authors of publication | Rivera, Augusto; Camacho, Jairo; Ríos-Motta, Jaime; Kučeraková, Monika; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2734 |
| a | 30.2999 ± 0.0009 Å |
| b | 5.2132 ± 0.0002 Å |
| c | 11.6058 ± 0.0004 Å |
| α | 90° |
| β | 91.153 ± 0.002° |
| γ | 90° |
| Cell volume | 1832.87 ± 0.11 Å3 |
| Cell temperature | 119.9 ± 0.6 K |
| Ambient diffraction temperature | 119.9 K |
| Number of distinct elements | 4 |
| 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 | 0.0349 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.75 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181283 (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 2/23/61. |
2236147.cif 2236147.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. |
2236147.cif 2236147.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236147.cif 2236147.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. | 2236147.cif 2236147.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236147.cif 2236147.hkl |
| 69691 | 2012-12-21 | cif/ Adding structures of 2236147 via cif-deposit CGI script. |
2236147.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.