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CIF Information Card
Information card for 2015307
2015306 << 2015307 >> 2015308Preview
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Coordinates |
2015307.cif |
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Structure factors |
2015307.hkl |
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Original IUCr paper |
HTML |
Structure parameters
| Common name | perhydro-pyrrolo-benzofuran |
| Chemical name | 6,6,8a-trimethyl-1-phenyl-3a,6,7,8a-tetrahydro- 1H-[1]benzofuro[2,3-b]pyrrole-2,4(3H,5H)-dione |
| Formula | - C19 H21 N O3 - |
| Calculated formula | - C19 H21 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 | 7.2348 ± 0.0002 Å |
| b | 10.1212 ± 0.0005 Å |
| c | 11.6287 ± 0.0006 Å |
| α | 77.031 ± 0.002° |
| β | 79.285 ± 0.003° |
| γ | 76.872 ± 0.003° |
| Cell volume | 799.89 ± 0.06 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 | 0.0561 |
| Residual factor for observed reflections | 0.0438 |
| Weighted residual factors for the observed reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for observed reflections | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |