Information card for entry 7158540

Structure parameters

• Chemical name: 2-(1-Methylindol-3-yl)-2-(pivaloylamino)acetic acid
• Formula: C16 H20 N2 O3
• Calculated formula: C16 H20 N2 O3
• Title of publication: Development of synthetic equivalent of α,α-dicationic acetic acid leading to unnatural amino acid derivatives via tetrafunctionalized methanes
• Authors of publication: Asahara, Haruyasu; Bonkohara, Atsushi; Takagi, Masaya; Iwai, Kento; Ito, Akitaka; Yoshioka, Kotaro; Tani, Shinki; Umezu, Kazuto; Nishiwaki, Nagatoshi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 11.4946 ± 0.0008 Å
• b: 11.5682 ± 0.0006 Å
• c: 11.825 ± 0.0007 Å
• α: 90°
• β: 104.642 ± 0.007°
• γ: 90°
• Cell volume: 1521.33 ± 0.17 ų
• Cell temperature: 103 ± 1 K
• Ambient diffraction temperature: 103 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No