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Information card for entry 4025420
Preview
Coordinates | 4025420.cif |
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Original paper (by DOI) | HTML |
Chemical name | 3a,9-dimethyl-3,3a-dihydro-1H-benzo[d]pyrrolo[2,1-b][1,3]oxazine-1,5(2H)-dione |
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Formula | C13 H13 N O3 |
Calculated formula | C13 H13 N O3 |
SMILES | N12C(=O)CCC1(OC(=O)c1cccc(c21)C)C |
Title of publication | Gold(I)-Catalyzed Tandem Transformation: A Simple Approach for the Synthesis of Pyrrolo/Pyrido[2,1-a][1,3]benzoxazinones and Pyrrolo/Pyrido[2,1-a]quinazolinones |
Authors of publication | Enguang Feng; Yu Zhou; Dengyou Zhang; Lei Zhang; Haifeng Sun; Hualiang Jiang; Hong Liu |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 3274 - 3282 |
a | 9.097 ± 0.0009 Å |
b | 11.8293 ± 0.0012 Å |
c | 10.4197 ± 0.001 Å |
α | 90° |
β | 95.941 ± 0.002° |
γ | 90° |
Cell volume | 1115.25 ± 0.19 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0592 |
Residual factor for significantly intense reflections | 0.0508 |
Weighted residual factors for significantly intense reflections | 0.137 |
Weighted residual factors for all reflections included in the refinement | 0.1438 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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