Information card for entry 2237601

Structure parameters

• Chemical name: 1-(4-Bromo-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• Formula: C18 H25 Br O
• Calculated formula: C18 H25 Br O
• SMILES: Brc1c(c(C(=O)C)cc2c1C(C(CC2(C)C)C)(C)C)C
• Title of publication: 1-(4-Bromo-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one: a precursor for phase-I metabolite of AHTN
• Authors of publication: Kuhlich, Paul; Emmerling, Franziska; Kraus, Werner; Nehls, Irene; Piechotta, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o545
• a: 35.007 ± 0.008 Å
• b: 19.76 ± 0.005 Å
• c: 24.826 ± 0.01 Å
• α: 90°
• β: 127.681 ± 0.006°
• γ: 90°
• Cell volume: 13591 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes