Information card for entry 7108462

Structure parameters

• Formula: C22 H18 Br2 O2
• Calculated formula: C22 H18 Br2 O2
• SMILES: Brc1cc(Br)cc([C@H]2[C@@H]3[C@@H](C=C4c5ccccc5CC[C@H]24)COC3=O)c1
• Title of publication: Reengineered epipodophyllotoxin
• Authors of publication: Igor Magedov; Nikolai Evdokimov; Menuka Karki; Amanda Peretti; Dustin Lima; Lilia Frolova; Mary Reisenauer; Anntherese Romero; Paul Tongwa; Alexandr Fonari; Jeff Altig; Snezna Rogelj; Mikhail Antipin; Charles Shuster; Alexander Kornienko
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10416
• a: 7.1515 ± 0.0013 Å
• b: 10.698 ± 0.002 Å
• c: 24.15 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1847.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No