Information card for entry 1520294

Structure parameters

• Formula: C7 H10 Cl N
• Calculated formula: C7 H10 Cl N
• SMILES: [Cl-].[nH+]1c(C)cccc1C
• Title of publication: Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies.
• Authors of publication: Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 18
• Pages of publication: 4108 - 4117
• a: 7.3965 ± 0.0003 Å
• b: 14.3362 ± 0.0004 Å
• c: 14.5021 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1537.77 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No