Information card for entry 1546231

Structure parameters

• Formula: C34 H28 N2 O2
• Calculated formula: C34 H28 N2 O2
• SMILES: c1(ccccc1)N1C(=O)C2(C(=CC(=C2c2ccccc2)CC)c2ccccc2)C(=N1)c1ccc(cc1)OC
• Title of publication: Synthesis of Spiropentadiene Pyrazolones by Rh(III)-Catalyzed Formal sp(3) C-H Activation/Annulation.
• Authors of publication: Zheng, Jiuan; Li, Panpan; Gu, Meng; Lin, Aijun; Yao, Hequan
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2829 - 2832
• a: 9.9922 ± 0.0018 Å
• b: 19.11 ± 0.004 Å
• c: 21.951 ± 0.004 Å
• α: 89.352 ± 0.002°
• β: 86.158 ± 0.002°
• γ: 85.402 ± 0.002°
• Cell volume: 4168.6 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.2088
• Weighted residual factors for all reflections included in the refinement: 0.236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No