Information card for entry 4515043

Structure parameters

• Formula: C8 H15 Cl N O2 S
• Calculated formula: C8 H16 Cl N O2 S
• SMILES: [Cl-].S1(=O)(=O)C[C@@]2(CCC1)[NH2+]CCC2
• Title of publication: Scalable Synthesis of Biologically Relevant Spirocyclic Pyrrolidines.
• Authors of publication: Melnykov, Kostiantyn P.; Artemenko, Artem N.; Ivanenko, Bohdan O.; Sokolenko, Yevhenii M.; Nosik, Pavel S.; Ostapchuk, Eugeniy N.; Grygorenko, Oleksandr O.; Volochnyuk, Dmitriy M.; Ryabukhin, Sergey V.
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 7498 - 7515
• a: 7.2398 ± 0.0018 Å
• b: 8.637 ± 0.002 Å
• c: 16.178 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1011.6 ± 0.5 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No