Information card for entry 7158539

Structure parameters

• Chemical name: 1,3-Diethyl 2-(tert-butylcarboxyamino)-2-(1-methylindol-3-yl)propanedioate
• Formula: C21 H28 N2 O6
• Calculated formula: C21 H28 N2 O6
• SMILES: C(NC(=O)OC(C)(C)C)(C(=O)OCC)(C(=O)OCC)c1cn(c2ccccc12)C
• 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: 10.3357 ± 0.0003 Å
• b: 7.9301 ± 0.0002 Å
• c: 13.6175 ± 0.0004 Å
• α: 90°
• β: 107.526 ± 0.003°
• γ: 90°
• Cell volume: 1064.32 ± 0.05 ų
• Cell temperature: 103 ± 1 K
• Ambient diffraction temperature: 103 ± 1 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: 0.0486
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No