Information card for entry 7213134

Structure parameters

• Formula: C11 H7 N O
• Calculated formula: C11 H7 N O
• SMILES: c1ccn2C(=O)c3ccccc3c12
• Title of publication: Pyrolytic cascades: a convenient entry to 5H-pyrrolo[2,1-a]isoindol-5-ones and related heterocyclic systems
• Authors of publication: McNab, Hamish; Parsons, Simon; Stevenson, Elizabeth
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 2047
• a: 5.3646 ± 0.0005 Å
• b: 13.6245 ± 0.0014 Å
• c: 22.377 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1635.5 ± 0.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.0906
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No