Information card for entry 1502666

Structure parameters

• Formula: C19 H28 B10 O
• Calculated formula: C19 H28 B10 O
• SMILES: [C]1234([CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)C(=C(\c1ccccc1)CC)\c1ccc(OC)cc1
• Title of publication: Preparation and evaluation of carborane analogues of tamoxifen.
• Authors of publication: Beer, Michael L.; Lemon, Jennifer; Valliant, John F.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2010
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 8012 - 8020
• a: 24.701 ± 0.003 Å
• b: 6.5249 ± 0.0009 Å
• c: 18.081 ± 0.004 Å
• α: 90°
• β: 131.621 ± 0.002°
• γ: 90°
• Cell volume: 2178.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No