Information card for entry 1502831

Structure parameters

• Common name: 10S*-O-methyl-furocaespitanelactol
• Chemical name: 4-(3-bromo-4-chloro-4-methylcyclohexyl)-5-methoxy-5-methyl-2(5H)-furanone
• Formula: C13 H18 Br Cl O3
• Calculated formula: C13 H18 Br Cl O3
• SMILES: Cl[C@@]1([C@@H](Br)C[C@H](CC1)C1=CC(=O)O[C@@]1(C)OC)C
• Title of publication: Cytotoxic halogenated metabolites from the Brazilian red alga Laurencia catarinensis.
• Authors of publication: Lhullier, Cintia; Falkenberg, Miriam; Ioannou, Efstathia; Quesada, Antonio; Papazafiri, Panagiota; Horta, Paulo Antunes; Schenkel, Eloir Paulo; Vagias, Constantinos; Roussis, Vassilios
• Journal of publication: Journal of natural products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 27 - 32
• a: 6.0017 ± 0.0005 Å
• b: 11.9713 ± 0.0006 Å
• c: 9.576 ± 0.0008 Å
• α: 90°
• β: 93.375 ± 0.003°
• γ: 90°
• Cell volume: 686.82 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No