Information card for entry 1512041

Structure parameters

• Formula: C6 H7 I N2 O
• Calculated formula: C6 H7 I N2 O
• SMILES: COc1cc(N)ncc1I
• 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: 8.2495 ± 0.0001 Å
• b: 22.3491 ± 0.0003 Å
• c: 13.1812 ± 0.0002 Å
• α: 90°
• β: 100.218 ± 0.0007°
• γ: 90°
• Cell volume: 2391.66 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for all reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9769
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No