Information card for entry 7216949

Structure parameters

• Chemical name: PYRROLIZIN-3-ONE
• Formula: C7 H5 N O
• Calculated formula: C7 H5 N O
• SMILES: C1=CC(=O)n2cccc12
• Title of publication: Pyrrolizin-3-one and its 1,2-dihydro derivative: structures of the free molecules determined by electron diffraction and ab initio calculations and in the crystal by X-ray diffractionElectronic supplementary information (ESI) available: further experimental data. See http://www.rsc.org/suppdata/p2/b1/b102475m/
• Authors of publication: Blockhuys, Frank; Hinchley, Sarah L.; Robertson, Heather E.; Blake, Alexander J.; McNab, Hamish; Despinoy, Xavier L. M.; Harris, Steven G.; Rankin, David W. H.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 2195
• a: 13.96 ± 0.005 Å
• b: 5.954 ± 0.002 Å
• c: 14.181 ± 0.005 Å
• α: 90°
• β: 104.42 ± 0.04°
• γ: 90°
• Cell volume: 1141.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections: 0.1676
• Weighted residual factors for significantly intense reflections: 0.1408
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No