Information card for entry 1556064

Structure parameters

• Formula: C16 H20 N2 O2
• Calculated formula: C16 H20 N2 O2
• SMILES: O=C(OCC)[C@H]1c2ccccc2C(=NN=C1C)C(C)C
• Title of publication: Synthesis of 2,3-Benzodiazepines via Rh(III)-Catalyzed C-H Functionalization of N-Boc Hydrazones with Diazoketoesters.
• Authors of publication: Wang, Jie; Wang, Lili; Guo, Shan; Zha, Shanke; Zhu, Jin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3640 - 3643
• a: 8.6959 ± 0.0017 Å
• b: 9.773 ± 0.002 Å
• c: 8.8762 ± 0.0018 Å
• α: 90°
• β: 93.14 ± 0.03°
• γ: 90°
• Cell volume: 753.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0291
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No