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Information card for entry 2017477
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2017477.cif |
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Structure factors | 2017477.hkl |
Original IUCr paper | HTML |
Chemical name | 2,4,6-triisopropyl-4'-methoxybenzophenone‒ 3,5-diisopropyl-7-(4-methoxyphenyl)-8,8-dimethylbicyclo[4.2.0]octa-1,3,5- trien-7-ol (9/1) |
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Formula | C23 H30 O2 |
Calculated formula | C23 H29.588 O2 |
SMILES | COc1ccc(cc1)C(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C |
Title of publication | Monitoring structural transformations in crystals. 13. On photocyclization in 2,3,4,5,6-pentamethylbenzophenone, 1,3-diphenylbutan-1-one and 2,4,6-triisopropyl-4'-methoxybenzophenone |
Authors of publication | Bakowicz, Julia; Turowska-Tyrk, Ilona |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 1 |
Pages of publication | o29 - o32 |
a | 9.2288 ± 0.001 Å |
b | 12.0541 ± 0.0014 Å |
c | 18.821 ± 0.002 Å |
α | 90° |
β | 90.021 ± 0.009° |
γ | 90° |
Cell volume | 2093.7 ± 0.4 Å3 |
Cell temperature | 299 ± 2 K |
Ambient diffraction temperature | 299 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1463 |
Residual factor for significantly intense reflections | 0.0657 |
Weighted residual factors for significantly intense reflections | 0.1756 |
Weighted residual factors for all reflections included in the refinement | 0.2316 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017477.html
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Users of the data should acknowledge the original authors of the
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