Information card for entry 4035608

Structure parameters

• Formula: C17 H17 N O3 S
• Calculated formula: C17 H17 N O3 S
• SMILES: S(=O)(=O)(N1c2c(OC(C1)C=C)cccc2)c1ccc(cc1)C
• Title of publication: Synthesis of Nonracemic 1,4-Benzoxazines via Ring Opening/Cyclization of Activated Aziridines with 2-Halophenols: Formal Synthesis of Levofloxacin.
• Authors of publication: Mal, Abhijit; Wani, Imtiyaz Ahmad; Goswami, Gaurav; Ghorai, Manas K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 7907 - 7918
• a: 15.605 ± 0.0018 Å
• b: 12.3062 ± 0.0014 Å
• c: 9.1044 ± 0.001 Å
• α: 90°
• β: 116.98 ± 0.003°
• γ: 90°
• Cell volume: 1558.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No