Information card for entry 1503667

Structure parameters

• Formula: C18 H20 O5
• Calculated formula: C18 H20 O5
• SMILES: c1(cc(c(cc1)OC)O)C(=C)c1cc(c(OC)c(OC)c1)OC
• Title of publication: Isocombretastatins a versus combretastatins a: the forgotten isoCA-4 isomer as a highly promising cytotoxic and antitubulin agent.
• Authors of publication: Messaoudi, Samir; Tréguier, Bret; Hamze, Abdallah; Provot, Olivier; Peyrat, Jean-François; De Losada, Jordi Rodrigo; Liu, Jian-Miao; Bignon, Jérôme; Wdzieczak-Bakala, Joanna; Thoret, Sylviane; Dubois, Joëlle; Brion, Jean-Daniel; Alami, Mouâd
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2009
• Journal volume: 52
• Journal issue: 14
• Pages of publication: 4538 - 4542
• a: 10.834 ± 0.001 Å
• b: 11.623 ± 0.001 Å
• c: 13.511 ± 0.001 Å
• α: 90 ± 0.05°
• β: 104 ± 0.05°
• γ: 90 ± 0.05°
• Cell volume: 1650.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No