Information card for entry 7158604

Structure parameters

• Formula: C16 H26 N2 O3 S
• Calculated formula: C16 H26 N2 O3 S
• SMILES: S(=O)(N[C@@]1(CC[C@]21CC[C@@H]2C(=O)OC(C)C)C#N)C(C)(C)C
• 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: 9.6924 ± 0.0009 Å
• b: 9.6924 ± 0.0009 Å
• c: 16.293 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1325.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2876
• Weighted residual factors for all reflections included in the refinement: 0.2967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No