Information card for entry 7158597

Structure parameters

• Formula: C16 H26 N2 O3 S
• Calculated formula: C16 H26 N2 O3 S
• SMILES: C1(CC2(C1)CC[C@H]2C(=O)OC(C)C)(C#N)NS(C(C)(C)C)=O
• Title of publication: A stereochemical journey around spirocyclic glutamic acid analogs
• Authors of publication: Chernykh, Anton V.; Chernykh, Alla V.; Radchenko, Dmytro S.; Chheda, Pratik Rajesh; Rusanov, Eduard B.; Grygorenko, Oleksandr O.; Spies, M. Ashley; Volochnyuk, Dmitriy M.; Komarov, Igor V.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 18.407 ± 0.003 Å
• b: 6.1109 ± 0.0008 Å
• c: 18.265 ± 0.002 Å
• α: 90°
• β: 118.358 ± 0.004°
• γ: 90°
• Cell volume: 1808 ± 0.4 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No