Information card for entry 2011320

Structure parameters

• Chemical name: 3-(4-chlorophenyl)-2-cyano-2,3-epoxypropanamide
• Formula: C10 H7 Cl N2 O2
• Calculated formula: C10 H7 Cl N2 O2
• SMILES: NC(=O)[C@]1(C#N)[C@H](O1)c1ccc(cc1)Cl.NC(=O)[C@@]1(C#N)[C@@H](O1)c1ccc(cc1)Cl
• Title of publication: From α-carbamoyl-α-cyanooxiranes to 3-halogenopyruvamides
• Authors of publication: Lah, Nina; Leban, Ivan; Majcen-Le Maréchal, Alenka; Le Grel, Philippe; Robert, Albert; Sieler, Joachim; Giester, Gerald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1164 - 1167
• a: 4.9992 ± 0.0008 Å
• b: 12.694 ± 0.003 Å
• c: 16.442 ± 0.003 Å
• α: 90°
• β: 93.54 ± 0.01°
• γ: 90°
• Cell volume: 1041.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No