Information card for entry 4027523

Structure parameters

• Formula: C21 H22 N2 O7 S
• Calculated formula: C21 H22 N2 O7 S
• SMILES: C1(=O)C[C@@]2(c3c(C[C@@H](C2)N1S(=O)(=O)c1c(cccc1)N(=O)=O)cc(cc3OC)OC)C.C1(=O)C[C@]2(c3c(C[C@H](C2)N1S(=O)(=O)c1c(cccc1)N(=O)=O)cc(cc3OC)OC)C
• Title of publication: Synthesis of the Tetracyclic Core (ABCE Rings) of Daphenylline
• Authors of publication: Bowen Fang; Huaiji Zheng; Changgui Zhao; Peng Jing; Huilin Li; Xingang Xie; Xuegong She
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8367 - 8373
• a: 7.866 ± 0.004 Å
• b: 11.435 ± 0.006 Å
• c: 13.934 ± 0.007 Å
• α: 74.892 ± 0.005°
• β: 75.847 ± 0.005°
• γ: 80.987 ± 0.005°
• Cell volume: 1167.5 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No