Information card for entry 7155412

Structure parameters

• Common name: N-acetyl octahydroindole-2-carboxylic acid methyl ester
• Chemical name: methyl (2S,3aS,7aS)-1-acetyloctahydro-1H-indole-2-carboxylate
• Formula: C12 H19 N O3
• Calculated formula: C12 H19 N O3
• SMILES: N1([C@@H](C[C@H]2[C@@H]1CCCC2)C(=O)OC)C(=O)C
• Title of publication: Construction of a polyproline structure with hydrophobic exterior using octahydroindole-2-carboxylic acid.
• Authors of publication: Kubyshkin, Vladimir; Budisa, Nediljko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 619 - 627
• a: 7.0321 ± 0.00018 Å
• b: 8.4501 ± 0.0002 Å
• c: 40.7561 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2421.81 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0344
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No