Information card for entry 7249052

Structure parameters

• Formula: C16 H17 N2 O3
• Calculated formula: C16 H17 N2 O3
• Title of publication: Crystal-to-crystal polymorphic phase transition in a cocrystal accompanied by expansion and surface wettability change
• Authors of publication: Saikia, Plabon; Gupta, Poonam; Nath, Tridib R.; Nath, Naba K.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 32
• Pages of publication: 4259 - 4263
• a: 7.048 ± 0.008 Å
• b: 7.351 ± 0.008 Å
• c: 15.499 ± 0.016 Å
• α: 78.09 ± 0.03°
• β: 84.05 ± 0.03°
• γ: 69.2 ± 0.03°
• Cell volume: 734.1 ± 1.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0435
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No