Information card for entry 7153558

Structure parameters

• Formula: C12 H21 O3.5
• Calculated formula: C12 H21 O3.5
• SMILES: [C@H]12[C@H](C[C@H](C=C[C@]2([C@@](CC1)(O)C)O)O)C.O.[C@@H]12CC[C@@]([C@]1(C=C[C@H](C[C@H]2C)O)O)(O)C
• Title of publication: Synthesis of sesquiterpene-inspired derivatives designed for covalent binding and their inhibition of the NF-κB pathway.
• Authors of publication: Duplan, Vincent; Serba, Christelle; Garcia, Jose; Valot, Gaëlle; Barluenga, Sofia; Hoerlé, Mélanie; Cuendet, Muriel; Winssinger, Nicolas
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 370 - 375
• a: 25.6423 ± 0.0013 Å
• b: 6.0433 ± 0.0003 Å
• c: 16.8338 ± 0.0009 Å
• α: 90°
• β: 108.536 ± 0.002°
• γ: 90°
• Cell volume: 2473.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No