Information card for entry 1513121

Structure parameters

• Formula: C34 H37 N O2
• Calculated formula: C34 H37 N O2
• SMILES: O(c1ccc(c2cc3c(CN(Cc4c3cc(c3ccc(OC)cc3)cc4)[C@H](C(C)(C)C)C)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: 6.2995 ± 0.0003 Å
• b: 20.109 ± 0.0011 Å
• c: 21.2319 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2689.6 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No