Information card for entry 1512038

Structure parameters

• Formula: C11 H8 N2 O
• Calculated formula: C11 H8 N2 O
• SMILES: O=c1n2c3ccccc3cc2cc[nH]1
• Title of publication: Consecutive Gold(I)-Catalyzed Cyclization Reactions of o-(Buta-1,3-diyn-1-yl-)-Substituted N-Aryl Ureas: A One-Pot Synthesis of Pyrimido[1,6-a]indol-1(2H)-ones and Related Systems.
• Authors of publication: Sharp, Phillip P.; Banwell, Martin G.; Renner, Jens; Lohmann, Klaas; Willis, Anthony C.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2616 - 2619
• a: 14.7579 ± 0.0002 Å
• b: 10.3799 ± 0.0002 Å
• c: 22.7275 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3481.52 ± 0.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0547
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9785
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No