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Information card for entry 7207693
Preview
Coordinates | 7207693.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H14 Br N3 O |
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Calculated formula | C12 H14 Br N3 O |
SMILES | Brc1cc2C(=O)NC3(Nc2nc1)CCCCC3 |
Title of publication | Microwave-assisted synthesis of 2,3-dihydropyrido[2,3-d]pyrimidin-4(1H)-ones catalyzed by DBU in aqueous medium |
Authors of publication | Yang, Liupan; Shi, Daxin; Chen, Shu; Chai, Hongxin; Huang, Danfei; Zhang, Qi; Li, Jiarong |
Journal of publication | Green Chemistry |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 4 |
Pages of publication | 945 |
a | 10.591 ± 0.003 Å |
b | 12.359 ± 0.003 Å |
c | 9.116 ± 0.003 Å |
α | 90° |
β | 97.951 ± 0.004° |
γ | 90° |
Cell volume | 1181.8 ± 0.6 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0555 |
Residual factor for significantly intense reflections | 0.0345 |
Weighted residual factors for significantly intense reflections | 0.0685 |
Weighted residual factors for all reflections included in the refinement | 0.0739 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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