Information card for entry 2202937

Structure parameters

• Chemical name: (4-Chloromethyl-4-hydroxymethyl-3-phenylthiazolidin-2-ylidene)ammonium chloride acetone solvate
• Formula: C13 H18 Cl2 N2 O2 S
• Calculated formula: C13 H18 Cl2 N2 O2 S
• SMILES: ClCC1(O)N(C(SC1)=[NH2+])c1ccccc1.[Cl-].O=C(C)C
• Title of publication: (4-Chloromethyl-4-hydroxy-3-phenylthiazolidin-2-ylidene)ammonium chloride acetone solvate
• Authors of publication: Jonathan D. Crane; Amanda E. Sparke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1840 - o1842
• a: 8.5384 ± 0.0019 Å
• b: 9.477 ± 0.002 Å
• c: 10.42 ± 0.002 Å
• α: 97.115 ± 0.017°
• β: 96.38 ± 0.017°
• γ: 95.024 ± 0.017°
• Cell volume: 827.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes