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Information card for entry 4021748
Preview
Coordinates | 4021748.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H33 O6 |
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Calculated formula | C39 H33 O6 |
SMILES | c1ccccc1.C12(C#CC#CC3(C=CC(OC)(C=C3)C#CC#CC3(OC)C=CC(OC)(C=C3)C#CC#CC(OC)(C=C1)C=C2)OC)OC |
Title of publication | Synthesis of 1,4-Cyclohexadiene-Based Acetylenic Macrocycles with Cadiot-Chodkiewicz Coupling. Structure of a Tub-Shaped Tetrameric Container |
Authors of publication | Arkasish Bandyopadhyay; Babu Varghese; Sethuraman Sankararaman |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2006 |
Journal volume | 71 |
Pages of publication | 4544 - 4548 |
a | 14.6298 ± 0.001 Å |
b | 25.9566 ± 0.001 Å |
c | 18.5998 ± 0.001 Å |
α | 90 ± 0.01° |
β | 111.751 ± 0.01° |
γ | 90 ± 0.01° |
Cell volume | 6560.2 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1926 |
Residual factor for significantly intense reflections | 0.1085 |
Weighted residual factors for significantly intense reflections | 0.2421 |
Weighted residual factors for all reflections included in the refinement | 0.268 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.866 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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