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Information card for entry 4026080
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Coordinates | 4026080.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | none |
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Chemical name | 1S(R), 8S(R), 9R(S), 10S(R), 13R(S)- 16-cyano-17-oxo-11-phenyl-14-oxaoctacyclo [6.5.4.1^10,13^.0^1,8^.0^2,7^.0^9,11^.0^3,15^.0^6,16^] octadec-9-carboxaldehyde |
Formula | C25 H21 N O3 |
Calculated formula | C25 H21 N O3 |
SMILES | O=C1[C@]23[C@H]4[C@@H]5CC[C@H]6[C@H](O[C@@]3([C@@H]46)[C@H]3C[C@H]4[C@@]2([C@@]4(c2ccccc2)C3)C=O)[C@]15C#N.O=C1[C@@]23[C@@H]4[C@H]5CC[C@@H]6[C@@H](O[C@]3([C@H]46)[C@@H]3C[C@@H]4[C@]2([C@]4(c2ccccc2)C3)C=O)[C@@]15C#N |
Title of publication | Double-Tandem [4π+2π].[2π+2π].[4π+2π].[2π+2π] Synthetic Sequence with Photoprotolytic Oxametathesis and Photoepoxidation in the Chromone Series |
Authors of publication | Roman A. Valiulin; Teresa M. Arisco; Andrei G. Kutateladze |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 1319 - 1332 |
a | 9.8089 ± 0.0001 Å |
b | 13.5467 ± 0.0002 Å |
c | 14.3443 ± 0.0002 Å |
α | 90° |
β | 104.253 ± 0.001° |
γ | 90° |
Cell volume | 1847.37 ± 0.04 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0543 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.128 |
Weighted residual factors for all reflections included in the refinement | 0.1505 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.728 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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