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CIF Information Card
Information card for 2015306
2015305 << 2015306 >> 2015307Preview
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Coordinates |
2015306.cif |
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Structure factors |
2015306.hkl |
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Original IUCr paper |
HTML |
Structure parameters
| Common name | perhydro-pyrrolo-benzofuran |
| Chemical name | 1-cyclohexyl-6,6,8a-trimethyl-3a,6,7,8a-tetrahydro- 1H-[1]benzofuro[2,3-b]pyrrole-2,4(3H,5H)-dione |
| Formula | - C19 H27 N O3 - |
| Calculated formula | - C19 H27 N 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 | 9.4708 ± 0.0002 Å |
| b | 10.2139 ± 0.0002 Å |
| c | 10.7512 ± 0.0002 Å |
| α | 105.804 ± 0.001° |
| β | 99.141 ± 0.001° |
| γ | 116.32 ± 0.001° |
| Cell volume | 848.5 ± 0.03 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 | 0.0436 |
| Residual factor for observed reflections | 0.0389 |
| Weighted residual factors for the observed reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for observed reflections | 1.119 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |