Information card for entry 7241634

Structure parameters

• Formula: C19 H17 N O
• Calculated formula: C19 H17 N O
• SMILES: O=C1N2[C@H](c3c1cccc3)C[C@](c1ccccc21)(C)C=C.O=C1N2[C@@H](c3c1cccc3)C[C@@](c1ccccc21)(C)C=C
• Title of publication: Synthesis of dihydroisoindolo[2,1-a]quinolin-11-ones, their in silico ADMET properties and in vitro antitumor activities
• Authors of publication: Merchán-Arenas, Diego R.; Sojo, Felipe; Arvelo, Francisco; Kouznetsov, Vladimir V.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 69
• Pages of publication: 42287 - 42296
• a: 5.8738 ± 0.0002 Å
• b: 9.4468 ± 0.0004 Å
• c: 13.2892 ± 0.0005 Å
• α: 90°
• β: 90.263 ± 0.003°
• γ: 90°
• Cell volume: 737.39 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No