Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238720
Preview
| Coordinates | 2238720.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Bis-[1-(benzo[1,3]dioxol-5-yl-methyl)piperazinyl]methane |
|---|---|
| Chemical name | Bis{4-[(1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}methane |
| Formula | C25 H32 N4 O4 |
| Calculated formula | C25 H32 N4 O4 |
| SMILES | C1Oc2c(O1)cc(cc2)CN1CCN(CC1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2 |
| Title of publication | Bis{4-[(1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}methane |
| Authors of publication | Kavitha, Channappa N.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1669 |
| a | 38.8025 ± 0.001 Å |
| b | 9.7675 ± 0.0002 Å |
| c | 6.09571 ± 0.00013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2310.29 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n 21 a |
| Hall space group symbol | P -2ac -2n |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238720.cif |
| 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. |
2238720.cif |
| 91118 | 2013-12-09 | cif/ Adding structures of 2238720 via cif-deposit CGI script. |
2238720.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.