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Information card for entry 1504648
Preview
Coordinates | 1504648.cif |
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Original paper (by DOI) | HTML |
Chemical name | cis-5-ethyl-9,16,16-trimethyl-5,8,8a,15,15a,16-hexahydrobenzo [5',6']pyrrolizino [2',1':5,6]pyrido[2,3-c]carbazole |
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Formula | C29 H29 N3 |
Calculated formula | C29 H29 N3 |
SMILES | n1(c2ccc3N[C@H]4c5n(c6ccccc6c5C)C[C@H]4C(c3c2c2c1cccc2)(C)C)CC.n1(c2ccc3N[C@@H]4c5n(c6ccccc6c5C)C[C@@H]4C(c3c2c2c1cccc2)(C)C)CC |
Title of publication | An Efficient, one-pot synthesis of isomeric ellipticine derivatives through intramolecular imino-Diels-Alder reaction |
Authors of publication | Gaddam, Vikram; Nagarajan, Rajagopal |
Journal of publication | Organic Letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 10 |
Pages of publication | 1975 - 1978 |
a | 25.18 ± 0.007 Å |
b | 6.0388 ± 0.0017 Å |
c | 30.338 ± 0.009 Å |
α | 90° |
β | 104.905 ± 0.004° |
γ | 90° |
Cell volume | 4458 ± 2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.2742 |
Residual factor for significantly intense reflections | 0.0969 |
Weighted residual factors for significantly intense reflections | 0.1795 |
Weighted residual factors for all reflections included in the refinement | 0.2275 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.863 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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