Information card for entry 4101462

Structure parameters

• Formula: C53 H48 O4
• Calculated formula: C58.5 H48 O4
• SMILES: c1cc2c(cc1)C1c3c(C2(C(=O)OC)[C@H]2[C@@H]1[C@H]1C[C@@H]2[C@H]2[C@@H]1[C@H]1[C@@H]2C2CC1[C@H]1[C@@H]2[C@H]2[C@@H]1[C@H]1C[C@@H]2[C@H]2[C@@H]1C1c4c(C2(c2c1cccc2)C(=O)OC)cccc4)cccc3.c1ccccc1.c1ccccc1
• Title of publication: A non-steroidal facial amphiphile.
• Authors of publication: Menger, Fredric M; Sorrells, Jennifer L
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 15
• Pages of publication: 4960 - 4961
• a: 33.299 ± 0.005 Å
• b: 8.7863 ± 0.001 Å
• c: 35.011 ± 0.004 Å
• α: 90°
• β: 113.836 ± 0.006°
• γ: 90°
• Cell volume: 9370 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.2323
• Residual factor for significantly intense reflections: 0.1234
• Weighted residual factors for significantly intense reflections: 0.3111
• Weighted residual factors for all reflections included in the refinement: 0.3813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No