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Information card for entry 2208498
Preview
Coordinates | 2208498.cif |
---|---|
Structure factors | 2208498.hkl |
Original IUCr paper | HTML |
Chemical name | 1-Isopropyl-6,6,8a-trimethyl-1,3a,5,6,7,8a-hexahydro-3H- 1-benzofuro[2,3-b]pyrrole-2,4-dione |
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Formula | C16 H23 N O3 |
Calculated formula | C16 H23 N O3 |
SMILES | O1[C@@]2(N(C(=O)C[C@@H]2C2=C1CC(CC2=O)(C)C)C(C)C)C.O1[C@]2(N(C(=O)C[C@H]2C2=C1CC(CC2=O)(C)C)C(C)C)C |
Title of publication | 1-Isopropyl-6,6,8a-trimethyl-1,3a,5,6,7,8a-hexahydro-3<i>H</i>-1-benzofuro[2,3-<i>b</i>]pyrrole-2,4-dione |
Authors of publication | Narasegowda, R. N.; Yathirajan, H. S.; Lynch, D. E.; Narasimhamurthy, T.; Rathore, R. S. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 4 |
Pages of publication | o1328 - o1329 |
a | 8.9725 ± 0.0003 Å |
b | 10.2472 ± 0.0003 Å |
c | 10.4372 ± 0.0003 Å |
α | 101.733 ± 0.002° |
β | 109.29 ± 0.001° |
γ | 115.765 ± 0.001° |
Cell volume | 744.67 ± 0.04 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0463 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for significantly intense reflections | 0.0968 |
Weighted residual factors for all reflections included in the refinement | 0.1012 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2208498.html
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Users of the data should acknowledge the original authors of the
structural data.