Information card for entry 4515135

Structure parameters

• Formula: C48 H60 O
• Calculated formula: C48 H60 O
• SMILES: c1(cccc2ccccc12)C(c1cccc2ccccc12)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)C
• Title of publication: Optical Activity and Helicity Enhancement of Highly Sensitive Dinaphthylmethane-Based Stereodynamic Probes for Secondary Alcohols.
• Authors of publication: Mądry, Tomasz; Czapik, Agnieszka; Kwit, Marcin
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 3244 - 3256
• a: 11.0028 ± 0.0002 Å
• b: 6.94336 ± 0.00016 Å
• c: 25.5705 ± 0.0005 Å
• α: 90°
• β: 99.503 ± 0.002°
• γ: 90°
• Cell volume: 1926.69 ± 0.07 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No