Information card for entry 7228124

Structure parameters

• Formula: C21 H16 Cl2 N4 O3
• Calculated formula: C21 H16 Cl2 N4 O3
• SMILES: Clc1c(Cn2nc(C(=O)O)c3ccccc23)ccc(Cl)c1.O=C(N)c1cnccc1
• Title of publication: Novel solid forms of lonidamine: crystal structures and physicochemical properties
• Authors of publication: Mapp, Lucy K.; Coles, Simon; Aitipamula, Srinivasulu
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 20.6918 ± 0.0006 Å
• b: 4.61421 ± 0.00012 Å
• c: 20.1099 ± 0.0005 Å
• α: 90°
• β: 90.673 ± 0.002°
• γ: 90°
• Cell volume: 1919.89 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No