Information card for entry 1551808

Structure parameters

• Chemical name: (R)-(+)-1-[1-methylpyrrol-2-yl)acetyl]-4-[(1-phenylethyl)semicarbazide
• Formula: C16 H20 N4 O2
• Calculated formula: C16 H20 N4 O2
• SMILES: n1(c(ccc1)CC(=O)NNC(=O)N[C@H](C)c1ccccc1)C
• Title of publication: Synthesis and Structural Studies of (R)-(+)-1-[(1-Methylpyrrol-2-yl)acetyl]-4-(1-phenylethyl)semicarbazide
• Authors of publication: PITUCHA, Monika; RZACZYNSKA, Zofia; MAZUR, Liliana
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2009
• Journal volume: 25
• Pages of publication: 67
• a: 10.887 ± 0.003 Å
• b: 4.663 ± 0.001 Å
• c: 15.784 ± 0.003 Å
• α: 90°
• β: 103.09 ± 0.02°
• γ: 90°
• Cell volume: 780.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1979
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No