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Information card for entry 7109917
Preview
Coordinates | 7109917.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 13-iodo-8-methyl-phenyl-5-(phenylamino)-4bH-isoquinolino[2,1-a]quinazolin-6(5H) -one ethyl acetate solvate |
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Formula | C31 H26 I N3 O2 |
Calculated formula | C31 H26 I N3 O2 |
SMILES | C12c3ccccc3C(=C(c3ccccc3)N2c2ccc(cc2C(=O)N1Nc1ccccc1)C)I.CC(=O)OCC |
Title of publication | Electrophile induced branching cascade: a powerful approach to access various molecular scaffolds and their exploration as novel anti-mycobacterial agents |
Authors of publication | Nitin T. Patil; Ashok Konala; Sudha Sravanti; Ashita Singh; Ramesh Ummanni; Balasubramanian Sridhar |
Journal of publication | Chem.Commun. |
Year of publication | 2013 |
Journal volume | 49 |
Pages of publication | 10109 |
a | 13.303 ± 0.004 Å |
b | 14.085 ± 0.005 Å |
c | 15.615 ± 0.005 Å |
α | 78.968 ± 0.006° |
β | 71.429 ± 0.006° |
γ | 88.226 ± 0.006° |
Cell volume | 2720.8 ± 1.5 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1125 |
Residual factor for significantly intense reflections | 0.0546 |
Weighted residual factors for significantly intense reflections | 0.1243 |
Weighted residual factors for all reflections included in the refinement | 0.1499 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7109917.html
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Users of the data should acknowledge the original authors of the
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