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Information card for entry 4031135
Preview
Coordinates | 4031135.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H9 Cl N2 |
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Calculated formula | C12 H9 Cl N2 |
SMILES | Clc1cc2nc(c3n(c2cc1)ccc3)C |
Title of publication | Iron-Catalyzed Intramolecular C(sp(2))-N Cyclization of 1-(N-Arylpyrrol-2-yl)ethanone O-Acetyl Oximes toward Pyrrolo[1,2-a]quinoxaline Derivatives. |
Authors of publication | Zhang, Zhiguo; Li, Junlong; Zhang, Guisheng; Ma, Nana; Liu, Qingfeng; Liu, Tongxin |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 13 |
Pages of publication | 6875 - 6884 |
a | 4.0706 ± 0.0004 Å |
b | 18.1822 ± 0.0013 Å |
c | 13.7386 ± 0.0008 Å |
α | 90° |
β | 94.167 ± 0.006° |
γ | 90° |
Cell volume | 1014.14 ± 0.14 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291.15 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 | 0.0688 |
Residual factor for significantly intense reflections | 0.0523 |
Weighted residual factors for significantly intense reflections | 0.1462 |
Weighted residual factors for all reflections included in the refinement | 0.1641 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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