Information card for entry 4037384

Structure parameters

• Formula: C25 H20 N2 O3
• Calculated formula: C25 H20 N2 O3
• SMILES: COc1c(OC)c(OC)c2c(cc3c(c2c1)nc1ccccc1n3)c1ccccc1
• Title of publication: Palladium-Catalyzed Intramolecular Fujiwara-Hydroarylation: Synthesis of Benzo[a]phenazines Derivatives.
• Authors of publication: Kumar, Sonu; Saunthwal, Rakesh K.; Mujahid, Mohammad; Aggarwal, Trapti; Verma, Akhilesh K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 9912 - 9923
• a: 9.1891 ± 0.0008 Å
• b: 9.3749 ± 0.0007 Å
• c: 13.1478 ± 0.0012 Å
• α: 99.582 ± 0.007°
• β: 105.656 ± 0.008°
• γ: 111.223 ± 0.008°
• Cell volume: 971.63 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No