Information card for entry 2007152

Structure parameters

• Common name: pyrrolidone
• Chemical name: Pyrrolidin-2-one (1-aza-2-cyclopentanone)
• Formula: C4 H7 N O
• Calculated formula: C4 H7 N O
• SMILES: O=C1CCCN1
• Title of publication: A Low-Temperature Phase of 2-Pyrrolidone
• Authors of publication: Richard Goddard; Oliver Heinemann; Carl Krüger; Ildikó Magdó; Franz Mark; Kurt Schaffner
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 501 - 504
• a: 4.901 ± 0.002 Å
• b: 6.246 ± 0.002 Å
• c: 7.748 ± 0.003 Å
• α: 85.86 ± 0.02°
• β: 73.2 ± 0.03°
• γ: 73.44 ± 0.03°
• Cell volume: 217.62 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections: 0.2059
• Weighted residual factors for significantly intense reflections: 0.1946
• Goodness-of-fit parameter for all reflections: 1.228
• Goodness-of-fit parameter for significantly intense reflections: 1.273
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No