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Information card for entry 2228530
Preview
Coordinates | 2228530.cif |
---|---|
Structure factors | 2228530.hkl |
Original IUCr paper | HTML |
Common name | Diels‒Alder Adduct of ethyl propiolate |
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Chemical name | Ethyl 1,3,10,12-tetraphenyl-19,20- dioxahexacyclo[10.6.1.1^3,10^.0^2,11^.0^4,9^.0^13,18^]icosa- 4(9),5,7,13(18),14,16-hexaene-2-carboxylate |
Formula | C45 H34 O4 |
Calculated formula | C45 H34 O4 |
SMILES | [C@]12(c3ccccc3[C@@](c3ccccc3)(C3C1([C@]1(c4ccccc4[C@]3(c3ccccc3)O1)c1ccccc1)C(=O)OCC)O2)c1ccccc1.[C@@]12(c3ccccc3[C@](c3ccccc3)(C3C1([C@@]1(c4ccccc4[C@@]3(c3ccccc3)O1)c1ccccc1)C(=O)OCC)O2)c1ccccc1 |
Title of publication | Ethyl 1,3,10,12-tetraphenyl-19,20-dioxahexacyclo[10.6.1.1^3,10^.0^2,11^.0^4,9^.0^13,18^]icosa-4(9),5,7,13(18),14,16-hexaene-2-carboxylate |
Authors of publication | Narayanan, P.; Sethusankar, K.; Nandhakumar, Meganathan; Mohanakrishnan, Arasambattu K. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 12 |
Pages of publication | o3155 |
a | 17.2498 ± 0.0004 Å |
b | 12.5137 ± 0.0003 Å |
c | 15.4118 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3326.77 ± 0.15 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 3 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0544 |
Residual factor for significantly intense reflections | 0.0375 |
Weighted residual factors for significantly intense reflections | 0.0829 |
Weighted residual factors for all reflections included in the refinement | 0.0921 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2228530.html
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