Information card for entry 7204826

Structure parameters

• Formula: C12 H12 Cl N O S
• Calculated formula: C12 H12 Cl N O S
• SMILES: S(=[NH2+])(c1c(O)cccc1)c1ccccc1.[Cl-]
• Title of publication: The preparation and crystal structures of derivatised sulfimidium salts
• Authors of publication: Holmes, Kathryn E.; Gilby, Liam M.; Stonehouse, Julia M.; Kelly, Paul F.; Elsegood, Mark R. J.
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 34
• a: 9.0907 ± 0.0004 Å
• b: 9.8349 ± 0.0004 Å
• c: 27.2937 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2440.22 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No