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Information card for entry 4512679
Preview
Coordinates | 4512679.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H16 N2 O4 S |
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Calculated formula | C14 H16 N2 O4 S |
SMILES | S1C(N2C(Oc3c(C2=O)cc(N(=O)=O)cc3)C1(C)C)(C)C |
Title of publication | Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones. |
Authors of publication | Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen |
Journal of publication | ACS combinatorial science |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 3 |
Pages of publication | 202 - 207 |
a | 10.8848 ± 0.0003 Å |
b | 9.6003 ± 0.0002 Å |
c | 14.2172 ± 0.0004 Å |
α | 90° |
β | 108.411 ± 0.0011° |
γ | 90° |
Cell volume | 1409.62 ± 0.06 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.03 |
Residual factor for significantly intense reflections | 0.0268 |
Weighted residual factors for significantly intense reflections | 0.0776 |
Weighted residual factors for all reflections included in the refinement | 0.0801 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4512679.html
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