Information card for entry 7240227

Structure parameters

• Formula: C20 H18 N2 O4
• Calculated formula: C20 H18 N2 O4
• Title of publication: Melting point‒solubility‒structure correlations in chiral and racemic model cocrystals
• Authors of publication: Kilinkissa, Ornella E. Y.; Govender, Krishna Kuben; Bathori, Nikoletta B.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.3729 ± 0.0019 Å
• b: 18.545 ± 0.004 Å
• c: 11.135 ± 0.002 Å
• α: 90°
• β: 113.89 ± 0.03°
• γ: 90°
• Cell volume: 1769.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No