Information card for entry 2013174

Structure parameters

• Chemical name: N-chloroacetyl-β-alanine
• Formula: C5 H8 Cl N O3
• Calculated formula: C5 H8 Cl N O3
• SMILES: ClCC(=O)NCCC(=O)O
• Title of publication: <i>N</i>-Chloroacetyl-β-alanine
• Authors of publication: Urpí, Lourdes; Jiménez, Katia; Solans, Xavier; Rodríguez-Galán, Alfonso; Puiggalí, Jordi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o24 - o26
• a: 14.41 ± 0.02 Å
• b: 7.282 ± 0.006 Å
• c: 14.672 ± 0.002 Å
• α: 90°
• β: 99.96 ± 0.06°
• γ: 90°
• Cell volume: 1516 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No