Information card for entry 1503523

Structure parameters

• Formula: C29 H18.18 Cl2.82 N3 O4
• Calculated formula: C29 H18.182 Cl2.818 N3 O4
• SMILES: O=C1c2cccc(N3N=C4C=CC(=O)C(=C4C3=O)Nc3ccc(cc3)C)c2C(=O)c2c1cccc2.ClC(Cl)Cl
• Title of publication: A new route to indazolone via amidation reaction of o-carboxyazobenzene.
• Authors of publication: Li, Chengjie; Zhang, Tianyi; Zeng, Zhe; Liu, Xiujun; Zhao, Yunfeng; Zhang, Bao; Feng, Yaqing
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 479 - 481
• a: 8.3229 ± 0.0013 Å
• b: 9.1982 ± 0.0015 Å
• c: 16.957 ± 0.002 Å
• α: 78.594 ± 0.016°
• β: 85.87 ± 0.02°
• γ: 89.47 ± 0.02°
• Cell volume: 1269.2 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No