Information card for entry 1512044

Structure parameters

• Formula: C30 H33 Au N3 O P
• Calculated formula: C30 H33 Au N3 O P
• SMILES: [Au](C#CC#Cc1cnccc1NC(=O)N)[P](C(C)(C)C)(C(C)(C)C)c1c(cccc1)c1ccccc1
• 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: 13.3557 ± 0.0001 Å
• b: 15.3193 ± 0.0002 Å
• c: 14.7851 ± 0.0002 Å
• α: 90°
• β: 107.192 ± 0.0008°
• γ: 90°
• Cell volume: 2889.87 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for all reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No