Information card for entry 2104859

Structure parameters

• Formula: C15 H21 Cl N2 S
• Calculated formula: C15 H21 Cl N2 S
• Title of publication: Solid solution of two diastereomers of [3a(<i>R</i>,<i>S</i>),7a(<i>R</i>,<i>S</i>)]-3-[(1'<i>R</i>)-1-phenylethyl]perhydro-1,3-benzothiazol-2-iminium chloride
• Authors of publication: Plutecka, Agnieszka; Rychlewska, Urszula; Prusinowska, Natalia; Gawroński, Jacek
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: 678 - 686
• a: 9.0538 ± 0.0001 Å
• b: 9.0538 ± 0.0001 Å
• c: 32.4921 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2306.59 ± 0.05 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes