Information card for entry 7119184

Structure parameters

• Formula: C23 H28 O5
• Calculated formula: C23 H28 O5
• SMILES: O(c1ccc2c(c1OC)CCCCC=C2c1cc(OC)c(OC)c(OC)c1)C
• Title of publication: Synthesis and biological evaluation of benzocyclooctene-based and indene-based anticancer agents that function as inhibitors of tubulin polymerization
• Authors of publication: Herdman, Christine A.; Strecker, Tracy E.; Tanpure, Rajendra P.; Chen, Zhi; Winters, Alex; Gerberich, Jeni; Liu, Li; Hamel, Ernest; Mason, Ralph P.; Chaplin, David J.; Trawick, Mary Lynn; Pinney, Kevin G.
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2418
• a: 11.735 ± 0.0005 Å
• b: 9.4232 ± 0.0005 Å
• c: 18.5619 ± 0.001 Å
• α: 90°
• β: 102.544 ± 0.002°
• γ: 90°
• Cell volume: 2003.6 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0879
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No