Information card for entry 7152714

Structure parameters

• Formula: C6 H14 Cl N O
• Calculated formula: C6 H14 Cl N O
• SMILES: O1CC[N+](CC1)(C)C.[Cl-]
• Title of publication: Sulfur, oxygen, and nitrogen mustards: stability and reactivity.
• Authors of publication: Wang, Qi-Qiang; Begum, Rowshan Ara; Day, Victor W.; Bowman-James, Kristin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 44
• Pages of publication: 8786 - 8793
• a: 8.2735 ± 0.0003 Å
• b: 9.7455 ± 0.0004 Å
• c: 9.7543 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 786.48 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0154
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections included in the refinement: 0.0418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No