Information card for entry 4035609

Structure parameters

• Formula: C21 H18 F N O3 S
• Calculated formula: C21 H18 F N O3 S
• SMILES: S(=O)(=O)(N1c2c(OC(c3c(F)cccc3)C1)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: 13.486 ± 0.0018 Å
• b: 11.4551 ± 0.0014 Å
• c: 12.082 ± 0.0016 Å
• α: 90°
• β: 102.923 ± 0.004°
• γ: 90°
• Cell volume: 1819.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No