Information card for entry 1513122

Structure parameters

• Formula: C36 H39 N O2
• Calculated formula: C36 H39 N O2
• SMILES: O(c1ccc(c2cc3c4cc(ccc4CN(Cc3cc2)[C@H](C2CCCCC2)C)c2ccc(OC)cc2)cc1)C
• Title of publication: Combination of a New Chiroptical Probe and Theoretical Calculations for Chirality Detection of Primary Amines
• Authors of publication: Kuwahara, Shunsuke; Nakamura, Masaya; Yamaguchi, Akira; Ikeda, Mari; Habata, Yoichi
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5738
• a: 5.8922 ± 0.0002 Å
• b: 22.0263 ± 0.0009 Å
• c: 11.1024 ± 0.0004 Å
• α: 90°
• β: 96.629 ± 0.001°
• γ: 90°
• Cell volume: 1431.27 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0457
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No