Information card for entry 4027225

Structure parameters

• Formula: C13 H9 N O2
• Calculated formula: C13 H9 N O2
• SMILES: c1(=O)c2c(nc3c(c2)cccc3)cc(C)o1
• Title of publication: Synthesis of Isocoumarin Derivatives via the Copper-Catalyzed Tandem Sequential Cyclization of 2- Halo-N-phenyl Benzamides and Acyclic 1,3-Diketones
• Authors of publication: Veerababurao Kavala; Cheng-Chuan Wang; Deepak Kumar Barange; Chun-Wei Kuo; Po-Min Lei; Ching-Fa Yao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5022 - 5029
• a: 7.23 ± 0.0003 Å
• b: 11.86 ± 0.0004 Å
• c: 11.276 ± 0.0005 Å
• α: 90°
• β: 96.494 ± 0.002°
• γ: 90°
• Cell volume: 960.69 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No