Information card for entry 1547786

Structure parameters

• Formula: C24 H21 N3 O2
• Calculated formula: C24 H21 N3 O2
• SMILES: OC(=O)C(=C\CCc1ccccc1)\Cc1n(c2ncccn2)c2c(c1)cccc2
• Title of publication: Access to Substituted Propenoic Acids via Rh(III)-Catalyzed C-H Allylation of (Hetero)Arenes with Methyleneoxetanones.
• Authors of publication: Xia, Jintao; Kong, Lingheng; Zhou, Xukai; Zheng, Guangfan; Li, Xingwei
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5972 - 5975
• a: 12.624 Å
• b: 8.002 Å
• c: 19.474 Å
• α: 90°
• β: 96.48°
• γ: 90°
• Cell volume: 1954.64 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2606
• Weighted residual factors for all reflections included in the refinement: 0.2959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No