Information card for entry 1501661

Structure parameters

• Formula: C46 H36 Br4 N2 O7
• Calculated formula: C46 H36 Br4 N2 O7
• SMILES: C1(=O)C2=C(CO1)Nc1c([C@@H]2c2cc(cc(c2)Br)Br)ccc2ccccc12.C1(=O)C2=C(CO1)Nc1c([C@@H]2c2cc(cc(c2)Br)Br)ccc2ccccc12.C(=O)(C)OCC.O
• Title of publication: Anticancer properties of an important drug lead podophyllotoxin can be efficiently mimicked by diverse heterocyclic scaffolds accessible via one-step synthesis.
• Authors of publication: Magedov, Igor V.; Frolova, Liliya; Manpadi, Madhuri; Bhoga, Uma devi; Tang, Hong; Evdokimov, Nikolai M.; George, Olivia; Georgiou, Kathy Hadje; Renner, Steffen; Getlik, Matthäus; Kinnibrugh, Tiffany L.; Fernandes, Manuel A.; Van slambrouck, Severine; Steelant, Wim F. A.; Shuster, Charles B.; Rogelj, Snezna; van Otterlo, Willem A. L.; Kornienko, Alexander
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2011
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 4234 - 4246
• a: 8.6598 ± 0.0004 Å
• b: 21.3183 ± 0.001 Å
• c: 23.6397 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4364.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No