Information card for entry 1548140

Structure parameters

• Chemical name: 5-hydroxy-3-(hydroxy(5-(4-methylpent-3-en-1-yl)-1,2,3,6- tetrahydro-[1,1'-biphenyl]-2-yl)methylene)-6-methoxycyclohex-5 -ene-1,2,4-trione
• Formula: C26 H28 O6
• Calculated formula: C26 H28 O6
• SMILES: [C@@H]1([C@@H](CC(=CC1)CCC=C(C)C)c1ccccc1)/C(=C/1C(=O)C(=O)C(=C(O)C1=O)OC)O.[C@H]1([C@H](CC(=CC1)CCC=C(C)C)c1ccccc1)/C(=C/1C(=O)C(=O)C(=C(O)C1=O)OC)O
• Title of publication: (+)- and (-)-Ecarlottones, Uncommon Chalconoids from Fissistigma latifolium with Pro-Apoptotic Activity.
• Authors of publication: Gény, Charlotte; Abou Samra, Alma; Retailleau, Pascal; Iorga, Bogdan I.; Nedev, Hristo; Awang, Khalijah; Roussi, Fanny; Litaudon, Marc; Dumontet, Vincent
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 3179 - 3185
• a: 24.2616 ± 0.0018 Å
• b: 7.3548 ± 0.0005 Å
• c: 26.7947 ± 0.0019 Å
• α: 90°
• β: 108.147 ± 0.008°
• γ: 90°
• Cell volume: 4543.4 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1095
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No