Information card for entry 1519621

Structure parameters

• Common name: Navarixin methanol solvate
• Chemical name: 2-Hydroxy-N,N-dimethyl-3-[(2-{[(1R)-1-(5-methylfuran-2-yl)propyl]amino} -3,4-dioxocyclobut-1-en-1-yl)amino]benzamide methanol solvate
• Formula: C22 H27 N3 O6
• Calculated formula: C22 H27 N3 O6
• SMILES: c1(c(c(ccc1)NC1=C(C(=O)C1=O)N[C@@H](c1oc(cc1)C)CC)O)C(=O)N(C)C.OC
• Title of publication: Assessment of the Stoichiometry of Multicomponent Crystals Using Only X-ray Powder Diffraction Data.
• Authors of publication: Maguire, Courtney K.; Brunskill, Andrew P. J.
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2015
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2061 - 2067
• a: 9.4995 ± 0.0002 Å
• b: 9.7624 ± 0.0002 Å
• c: 12.7614 ± 0.0003 Å
• α: 90°
• β: 111.666 ± 0.0006°
• γ: 90°
• Cell volume: 1099.86 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No