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Information card for entry 4508359
Preview
Coordinates | 4508359.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H12 N2 O3 S3 |
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Calculated formula | C11 H12 N2 O3 S3 |
SMILES | S(c1snc(SCC(=O)CC(=O)OCC)c1C#N)C |
Title of publication | Synthesis of Isomeric Isothiazolo[4′,3′:4,5]- and Isothiazolo[4′,5′:4,5]thieno[3,2-b]pyrano[2,3-d]pyridines by Combination of Domino Reactions |
Authors of publication | Shestopalov, Anatoliy M.; Larionova, Natalia A.; Fedorov, Alexander E.; Rodinovskaya, Lyudmila A.; Mortikov, Valery Yu.; Zubarev, Andrey A.; Bushmarinov, Ivan S. |
Journal of publication | ACS Combinatorial Science |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 10 |
Pages of publication | 541 |
a | 4.65 ± 0.004 Å |
b | 13.822 ± 0.011 Å |
c | 21.585 ± 0.017 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1387 ± 2 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.141 |
Residual factor for significantly intense reflections | 0.059 |
Weighted residual factors for significantly intense reflections | 0.0951 |
Weighted residual factors for all reflections included in the refinement | 0.1193 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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