Information card for entry 7118777

Structure parameters

• Formula: C22 H34 N2 O7
• Calculated formula: C22 H34 N2 O7
• SMILES: [C@]12([C@H](C[C@@H](CC1)N2C(=O)OC(C)(C)C)C(=O)N1[C@@]2([C@H](C[C@H]1CC2)C(=O)OC)CO)CO
• Title of publication: Hydrogen bonding to carbonyl oxygen of nitrogen-pyramidalized amide - detection of pyramidalization direction preference by vibrational circular dichroism spectroscopy.
• Authors of publication: Wang, Siyuan; Taniguchi, Tohru; Monde, Kenji; Kawahata, Masatoshi; Yamaguchi, Kentaro; Otani, Yuko; Ohwada, Tomohiko
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 21
• Pages of publication: 4018 - 4021
• a: 6.582 ± 0.004 Å
• b: 10.854 ± 0.006 Å
• c: 15.521 ± 0.008 Å
• α: 90°
• β: 94.787 ± 0.005°
• γ: 90°
• Cell volume: 1105 ± 1.1 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: 0.0297
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No