Information card for entry 1513123

Structure parameters

• Formula: C32 H33 N O2
• Calculated formula: C32 H33 N O2
• SMILES: c12c(ccc(c1)c1ccc(cc1)OC)CN(Cc1c2cc(cc1)c1ccc(cc1)OC)[C@@H](C)CC
• 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: 8.5443 ± 0.0007 Å
• b: 25.924 ± 0.002 Å
• c: 11.1528 ± 0.0009 Å
• α: 90°
• β: 96.665 ± 0.001°
• γ: 90°
• Cell volume: 2453.7 ± 0.3 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: 0.0773
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No