Information card for entry 4505161

Structure parameters

• Common name: Yana-370
• Formula: C5 H6 Cl N3 O
• Calculated formula: C5 H6 Cl N3 O
• SMILES: ClCC(=O)Nc1n[nH]cc1
• Title of publication: Dimormorphism and Cocrystal Formation of 3-(Chloroacetamido)pyrazole
• Authors of publication: Kaftory, Menahem; Botoshansky, Mark; Sheinin, Yana
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2242
• a: 23.83 ± 0.005 Å
• b: 23.83 ± 0.005 Å
• c: 5.196 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2950.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No