Information card for entry 2012113

Structure parameters

• Chemical name: 7-bromo-4β,6-dihydro-1β-isopropyl-4α-methoxycarbonyl-3aα,8- dimethylcyclopenta[a-1a,3a,4,5-tetrahydronaphthalen-5-one]
• Formula: C20 H25 Br O5
• Calculated formula: C20 H25 Br O5
• SMILES: Brc1c(O)c2c(cc1C)[C@H]1[C@H](CC[C@]1([C@@](O)(C2=O)C(=O)OC)C)C(C)C
• Title of publication: Hamigerin A and a hamigerin D decomposition product
• Authors of publication: Cambie, Richard C.; Rickard, Clifton E. F.; Rutledge, P. Stewart; Wellington, Keri D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 958 - 960
• a: 7.0958 ± 0.0013 Å
• b: 16.05 ± 0.003 Å
• c: 16.856 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1919.7 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes