Information card for entry 2242344

Structure parameters

• Common name: rivaroxaban
• Chemical name: (<i>S</i>)-5-Chloro-<i>N</i>-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]oxazolidin-5-yl}methyl)thiophene-2-carboxamide
• Formula: C19 H18 Cl N3 O5 S
• Calculated formula: C19 H18 Cl N3 O5 S
• SMILES: c1(ccc(C(=O)NC[C@H]2CN(C(=O)O2)c2ccc(cc2)N2CCOCC2=O)s1)Cl
• Title of publication: Crystal structure of (<i>S</i>)-5-chloro-<i>N</i>-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]oxazolidin-5-yl}methyl)thiophene-2-carboxamide
• Authors of publication: Shen, Jie; Tang, Gu-Ping; Hu, Xiu-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 51 - 54
• a: 9.0184 ± 0.0006 Å
• b: 10.998 ± 0.0008 Å
• c: 11.2386 ± 0.0008 Å
• α: 63.426 ± 0.002°
• β: 74.414 ± 0.003°
• γ: 78.144 ± 0.002°
• Cell volume: 955.56 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes