Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019148
Preview
| Coordinates | 2019148.cif |
|---|---|
| Structure factors | 2019148.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3'-[(1<i>RS</i>,3<i>SR</i>)-2-Oxocyclohexane-1,3-diyl]bis[(3<i>RS</i>,3'<i>SR</i>)-3-hydroxyindolin-2-one] dihydrate |
|---|---|
| Formula | C22 H24 N2 O7 |
| Calculated formula | C22 H23.866 N2 O7 |
| Title of publication | 3,3'-[(1<i>RS</i>,3<i>SR</i>)-2-Oxocyclohexane-1,3-diyl]bis[(3<i>RS</i>,3'<i>SR</i>)-3-hydroxyindolin-2-one] dihydrate: organic layers of <i>R</i>~2~^2^(8), <i>R</i>~2~^2^(16) and <i>R</i>~6~^6^(40) rings linked by tetrameric water aggregates |
| Authors of publication | Becerra, Diana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | 1081 - 1084 |
| a | 8.3637 ± 0.0009 Å |
| b | 21.493 ± 0.003 Å |
| c | 13.0968 ± 0.0014 Å |
| α | 90° |
| β | 119.941 ± 0.013° |
| γ | 90° |
| Cell volume | 2040.1 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.1003 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180860 (current) | 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 2/01/91. |
2019148.cif 2019148.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. |
2019148.cif 2019148.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019148.cif 2019148.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019148.cif 2019148.hkl |
| 88734 | 2013-10-02 | cif/ Adding structures of 2019148 via cif-deposit CGI script. |
2019148.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.