Information card for entry 7226797

Structure parameters

• Formula: C28 H27 N3
• Calculated formula: C28 H27 N3
• SMILES: N1(N=C2/C(=C/c3ccccc3)[C@@H]3N(C)[C@H]([C@H]2[C@@H]1c1ccccc1)CC3)c1ccccc1.N1(N=C2/C(=C/c3ccccc3)[C@H]3N(C)[C@@H]([C@@H]2[C@H]1c1ccccc1)CC3)c1ccccc1
• Title of publication: Rational design, synthesis and 2D-QSAR studies of antiproliferative tropane-based compounds
• Authors of publication: Girgis, AS; Ismail, Nasser Saad; George, Riham F.; Serya, Rabah; Baselious, Fady N.; El-Manawaty, May; Shalaby, ElSayed M.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 6.0216 ± 0.0001 Å
• b: 18.9648 ± 0.0004 Å
• c: 19.659 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2245.03 ± 0.08 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P c 21 n
• Hall space group symbol: P -2n -2ac
• Residual factor for all reflections: 0.1819
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.1017
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No