Information card for entry 1538419

Structure parameters

• Formula: C24.5 H27 Br2 Cl O6
• Calculated formula: C24.5 H27 Br2 Cl O6
• Title of publication: Stereoisomeric Composition of Natural Myrtucommulone A.
• Authors of publication: Hans, Marcus; Charpentier, Maël; Huch, Volker; Jauch, Johann; Bruhn, Torsten; Bringmann, Gerhard; Quandt, Dietmar
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 10
• Pages of publication: 2381 - 2389
• a: 9.7566 ± 0.0002 Å
• b: 19.1985 ± 0.0004 Å
• c: 27.6028 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5170.34 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No