Information card for entry 7158603

Structure parameters

• Formula: C16 H26 N2 O3 S
• Calculated formula: C16 H26 N2 O3 S
• SMILES: S(N[C@]1(CC[C@@]21CC[C@H]2C(=O)OC(C)C)C#N)(=O)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: 9.7014 ± 0.0014 Å
• b: 9.7014 ± 0.0014 Å
• c: 16.297 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1328.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.728
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No