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Information card for entry 2241401
Preview
Coordinates | 2241401.cif |
---|---|
Structure factors | 2241401.hkl |
Original paper (by DOI) | HTML |
Chemical name | (1<i>R</i>,3<i>S</i>,8<i>R</i>,11<i>R</i>)-11-Acetyl-3,7,7-trimethyl-10-oxatricyclo[6.4.0.0^1,3^]dodecan-9-one |
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Formula | C16 H24 O3 |
Calculated formula | C16 H24 O3 |
SMILES | [C@@]123C[C@@]1(CCCC([C@H]2C(=O)O[C@H](C3)C(=O)C)(C)C)C |
Title of publication | Crystal structure of (1<i>R</i>,3<i>S</i>,8<i>R</i>,11<i>R</i>)-11-acetyl-3,7,7-trimethyl-10-oxatricyclo[6.4.0.0^1,3^]dodecan-9-one |
Authors of publication | Bismoussa, Abdoullah; Ait Itto, My Youssef; Daran, Jean-Claude; Auhmani, Abdelwahed; Auhmani, Aziz |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 12 |
Pages of publication | o1013 - o1014 |
a | 6.4443 ± 0.0006 Å |
b | 8.4437 ± 0.0007 Å |
c | 13.7083 ± 0.0012 Å |
α | 90° |
β | 98.654 ± 0.009° |
γ | 90° |
Cell volume | 737.43 ± 0.11 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0674 |
Residual factor for significantly intense reflections | 0.061 |
Weighted residual factors for significantly intense reflections | 0.137 |
Weighted residual factors for all reflections included in the refinement | 0.1412 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181915 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241401.cif 2241401.hkl |
171485 | 2015-12-13 | cif/ hkl/ Adding structures of 2241401 via cif-deposit CGI script. |
2241401.cif 2241401.hkl |
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Users of the data should acknowledge the original authors of the
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