Information card for entry 7222400

Structure parameters

• Formula: C27 H28 N2 O7 S
• Calculated formula: C27 H28 N2 O7 S
• SMILES: S(=O)(=O)(Nc1ccc2OC(NC(c2c1)(C(=O)OCC)C(=O)OCC)c1ccccc1)c1ccc(C)cc1
• Title of publication: Brønsted Acid-Promoted [3 + 3] Cycloaddition of Azomethine Ylides with Quinone Monoimine: A Practical Method towards Dihydrobenzoxazine Derivatives
• Authors of publication: Guo, Hongchao; Wu, Yang; Liu, Honglei; Zhang, Lei; Xiao, Yumei; Qiao, Guanyu; Sun, Zhanhu
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 18.485 ± 0.004 Å
• b: 14.715 ± 0.003 Å
• c: 20.774 ± 0.004 Å
• α: 90°
• β: 105.79 ± 0.03°
• γ: 90°
• Cell volume: 5437 ± 2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No