Information card for entry 7150090

Structure parameters

• Formula: C6 H13 Cl N2 O
• Calculated formula: C6 H13 Cl N2 O
• SMILES: [Cl-].O=C1NCCCC[C@H]1[NH3+]
• Title of publication: Molecular mechanism of dielectrically controlled optical resolution (DCR).
• Authors of publication: Sakai, Kenichi; Sakurai, Rumiko; Akimoto, Toshio; Hirayama, Noriaki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 360 - 365
• a: 5.0426 ± 0.0006 Å
• b: 7.6092 ± 0.0007 Å
• c: 21.615 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 829.37 ± 0.17 ų
• Cell temperature: 293.1 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 significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No