Information card for entry 2228723

Structure parameters

• Common name: ptilosarcenone 2.5-hydrate
• Chemical name: ptilosarcenone 2.5-hydrate
• Formula: C24 H34 Cl O10.5
• Calculated formula: C24 H30 Cl O10.5
• Title of publication: The absolute structure of ptilosarcenone 2.5-hydrate, a diterpenoid briarane from the orange sea pen <i>Ptilosarcus gurneyi</i> (Gray)
• Authors of publication: Nurco, Daniel J.; Conklin, Douglas E.; Shapiro, Nathan S.; Tran, Elaine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o181 - o182
• a: 9.8505 ± 0.0004 Å
• b: 13.5256 ± 0.0006 Å
• c: 39.3169 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5238.3 ± 0.4 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 4
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes