Crystallography Open Database
| COD Home |
|---|
| Accessing COD Data |
|---|
| Add Your Data |
|---|
| Documentation |
|---|
CIF Information Card
Information card for 2015308
2015307 << 2015308 >> 2015309Preview
|
Coordinates |
2015308.cif |
|
Structure factors |
2015308.hkl |
|
Original IUCr paper |
HTML |
Structure parameters
| Common name | perhydro-pyrrolo-benzofuran |
| Chemical name | 6,6,8a-trimethyl-1-(3-pyridyl)-3a,6,7,8a-tetrahydro- 1H-[1]benzofuro[2,3-b]pyrrole-2,4(3H,5H)-dione |
| Formula | - C18 H20 N2 O3 - |
| Calculated formula | - C18 H20 N2 O3 - |
| Title of publication | Conformations of three heterocyclic perhydropyrrolobenzofurans and polymeric assembly <i>via</i> co-operative intermolecular C—H...O hydrogen bonds |
| Authors of publication | Yathirajan, H. S.; Narasegowda, R. S.; Lynch, D. E.; Narasimhamurthy, T.; Rathore, R. S. |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 5 |
| Pages of publication | o277 - o280 |
| a | 7.233 ± 0.0002 Å |
| b | 9.8165 ± 0.0003 Å |
| c | 11.6008 ± 0.0003 Å |
| α | 78.541 ± 0.002° |
| β | 78.992 ± 0.002° |
| γ | 77.302 ± 0.001° |
| Cell volume | 778.13 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P -1 |
| Hall symmetry space group | -P 1 |
| Residual factor for all reflections | 0.043 |
| Residual factor for observed reflections | 0.0388 |
| Weighted residual factors for the observed reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for observed reflections | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |