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Information card for entry 4026446
Preview
Coordinates | 4026446.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H20 N2 O3 |
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Calculated formula | C25 H20 N2 O3 |
SMILES | N(n1ccc2ccccc12)[C@@H]1c2ccccc2C(=O)C[C@H]1c1cc2OCOc2cc1.N(n1ccc2ccccc12)[C@H]1c2ccccc2C(=O)C[C@@H]1c1cc2OCOc2cc1 |
Title of publication | 3-(Hetero)aryl-4-indolylamino-α-tetralones by Diastereoselective Internal Redox Cyclization: An "Azaenamine" Conjugate Addition |
Authors of publication | Nugzar Ghavtadze; Rishikesh Narayan; Birgit Wibbeling; Ernst-Ulrich Würthwein |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 5185 - 5197 |
a | 11.8959 ± 0.0007 Å |
b | 7.2879 ± 0.0003 Å |
c | 22.7295 ± 0.0018 Å |
α | 90° |
β | 91.218 ± 0.004° |
γ | 90° |
Cell volume | 1970.1 ± 0.2 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 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 | 0.0626 |
Residual factor for significantly intense reflections | 0.0451 |
Weighted residual factors for significantly intense reflections | 0.1097 |
Weighted residual factors for all reflections included in the refinement | 0.1234 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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