Information card for entry 2015474

Structure parameters

• Common name: N-chloroacetyl-6-aminohexanoic acid
• Chemical name: 6-(2-Chloroacetamido)hexanoic acid
• Formula: C8 H14 Cl N O3
• Calculated formula: C8 H14 Cl N O3
• SMILES: ClCC(=O)NCCCCCC(=O)O
• Title of publication: 6-(2-Chloroacetamido)hexanoic acid
• Authors of publication: Gastone, Carolina; Puiggalí, Jordi; Font-Bardia, Mercè; Urpí, Lourdes
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o498 - o500
• a: 29.149 ± 0.004 Å
• b: 5.139 ± 0.004 Å
• c: 14.498 ± 0.004 Å
• α: 90°
• β: 110.9 ± 0.02°
• γ: 90°
• Cell volume: 2028.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes