Information card for entry 7219764

Structure parameters

• Formula: C31 H28 Cl F2 N3 O2
• Calculated formula: C31 H28 Cl F2 N3 O2
• SMILES: O=C1Nc2ccc(cc2[C@]21N(C[C@H]([C@@]12C(=O)C(=C\c2ccc(F)cc2)\CN(C1)CC)c1ccc(F)cc1)C)Cl.O=C1Nc2ccc(cc2[C@@]21N(C[C@@H]([C@]12C(=O)C(=C\c2ccc(F)cc2)\CN(C1)CC)c1ccc(F)cc1)C)Cl
• Title of publication: Rational design, synthesis, and 2D-QSAR study of anti-oncological alkaloids against hepatoma and cervical carcinoma
• Authors of publication: Girgis, AS; Panda, Siva S.; Aziz, Marian N.; Steel, Peter; Hall, Charles Dennis; Katritzky, Alan R.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.973 ± 0.00013 Å
• b: 16.1952 ± 0.0003 Å
• c: 14.09653 ± 0.00016 Å
• α: 90°
• β: 93.4721 ± 0.001°
• γ: 90°
• Cell volume: 2728.37 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No