Information card for entry 7150384

Structure parameters

• Formula: C38 H53 N5 O6 S
• Calculated formula: C38 H53 N5 O6 S
• SMILES: S(=O)(=O)(NN=CC=C(\C=C\[C@]1(O)C(C\C(=N/N2CCC[C@@H]2COC)c2ccccc12)(C)C)C)c1cccc2c(N(C)C)cccc12.OC.OC
• Title of publication: Synthesis and biological activity of tetralone abscisic acid analogues.
• Authors of publication: Nyangulu, James M.; Nelson, Ken M.; Rose, Patricia A.; Gai, Yuanzhu; Loewen, Mary; Lougheed, Brenda; Quail, J. Wilson; Cutler, Adrian J.; Abrams, Suzanne R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1400 - 1412
• a: 11.234 ± 0.0002 Å
• b: 16.394 ± 0.0002 Å
• c: 20.993 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3866.28 ± 0.1 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: 0.0541
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No