Information card for entry 7213135

Structure parameters

• Formula: C10 H6 N2 O
• Calculated formula: C10 H6 N2 O
• SMILES: n1ccn2C(=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: 13.055 ± 0.004 Å
• b: 5.5116 ± 0.0014 Å
• c: 21.84 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1571.5 ± 0.7 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No