Information card for entry 4025876

Structure parameters

• Formula: C20 H30 Br O3
• Calculated formula: C20 H30 Br O3
• SMILES: Br[C@H]1C(=O)[C@@](CC[C@]2([C@@H](CC3(OCCO3)[C@H]12)C(C)C)C)(C)CC=C.Br[C@@H]1C(=O)[C@](CC[C@@]2([C@H](CC3(OCCO3)[C@@H]12)C(C)C)C)(C)CC=C
• Title of publication: Construction of the Tricyclic 5-7-6 Scaffold of Fungi-Derived Diterpenoids. Total Synthesis of (\±)-Heptemerone G and an Approach to Danishefsky's Intermediate for Guanacastepene A Synthesis
• Authors of publication: Karol Michalak; Michał Michalak; Jerzy Wicha
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8337 - 8350
• a: 10.727 ± 0.0007 Å
• b: 13.219 ± 0.0006 Å
• c: 14.03 ± 0.0009 Å
• α: 91.009 ± 0.003°
• β: 93.458 ± 0.003°
• γ: 102.291 ± 0.003°
• Cell volume: 1939.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.258
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No