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Information card for entry 1543736
Preview
| Coordinates | 1543736.cif |
|---|---|
| Structure factors | 1543736.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Hexacyclo[7.5.1.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane-7,15-dione |
|---|---|
| Formula | C15 H16 O2 |
| Calculated formula | C15 H16 O2 |
| SMILES | O=C1[C@@]23[C@@]4(C(=O)[C@@H]5[C@H]1[C@H]1C[C@@H]5[C@@H]4[C@@H]31)CCCC2 |
| Title of publication | Hexacyclo[7.5.1.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane-7,15-dione |
| Authors of publication | Kotha, Sambasivarao; Bandi, Vijayalakshmi; Gunta, Rama; Gaddamedi, Sreevani |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161173 |
| a | 8.199 ± 0.002 Å |
| b | 7.653 ± 0.002 Å |
| c | 8.986 ± 0.003 Å |
| α | 90° |
| β | 104.005 ± 0.003° |
| γ | 90° |
| Cell volume | 547.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 significantly intense reflections | 0.0419 |
| Weighted residual factors for all reflections included in the refinement | 0.0856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.852 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184677 (current) | 2016-07-27 | cif/ hkl/ Adding structures of 1543736 via cif-deposit CGI script. |
1543736.cif 1543736.hkl |
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Users of the data should acknowledge the original authors of the
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