Information card for entry 4031615

Structure parameters

• Formula: C23 H0 N O S
• Calculated formula: C23 N O S
• SMILES: S1c2c(n3c4c1cc(cc4cc3c1ccc(OC)cc1)C)cc(cc2)C
• Title of publication: One-Pot Synthesis of Pyrrolo[3,2,1-kl]phenothiazines through Copper-Catalyzed Tandem Coupling/Double Cyclization Reaction.
• Authors of publication: Tang, Jiaming; Xu, Bingqing; Mao, Xi; Yang, Hongyan; Wang, Xiaoxia; Lv, Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 11108 - 11114
• a: 11.7583 ± 0.0008 Å
• b: 12.9661 ± 0.0008 Å
• c: 13.8658 ± 0.0009 Å
• α: 101.971 ± 0.003°
• β: 93.135 ± 0.004°
• γ: 116.661 ± 0.003°
• Cell volume: 1821.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2071
• Residual factor for significantly intense reflections: 0.172
• Weighted residual factors for significantly intense reflections: 0.3781
• Weighted residual factors for all reflections included in the refinement: 0.3915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.267
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No