Information card for entry 2011356

Structure parameters

• Formula: C3 H6 Cl N O
• Calculated formula: C3 H6 Cl N O
• SMILES: ClCCC(=O)N
• Title of publication: 3-Chloropropionamide
• Authors of publication: Sakamoto, Jun; Nakagawa, Takashi; Kanehisa, Nobuko; Kai, Yasushi; Katsura, Masahiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: e413 - e413
• a: 6.88 ± 0.002 Å
• b: 8.201 ± 0.003 Å
• c: 9.298 ± 0.002 Å
• α: 90°
• β: 105.59 ± 0.01°
• γ: 90°
• Cell volume: 505.3 ± 0.3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes