Information card for entry 7105875

Structure parameters

• Formula: C42 H52 Cl2 O4
• Calculated formula: C42 H52 Cl2 O4
• SMILES: c1(ccc(c2c(ccc(c12)C12CC3CC(C1)CC(C2)C3)OC(=O)[C@]12CC[C@H](CC1=O)C2(C)C)OC)C12CC3CC(C1)CC(C2)C3.C(Cl)Cl
• Title of publication: Synthesis of Chiral 1,8-di(1-adamantyl)naphthalenes Stable at Ambient Temperatures
• Authors of publication: Haruo Aikawa; Yusuke Takahira; Masahiko Yamaguchi
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1479
• a: 10.664 ± 0.004 Å
• b: 12.144 ± 0.004 Å
• c: 14.023 ± 0.005 Å
• α: 90°
• β: 103.547 ± 0.004°
• γ: 90°
• Cell volume: 1765.5 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No