Information card for entry 2312377

Structure parameters

• Formula: C10 H8 N2 O2
• Calculated formula: C10 H8 N2 O2
• Title of publication: Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study.
• Authors of publication: Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Konovalova, Irina S.; Dyakonenko, Victoriya V.; Vaksler, Yevhenii O.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 1
• a: 7.0199 ± 0.0012 Å
• b: 7.072 ± 0.0013 Å
• c: 9.6216 ± 0.0012 Å
• α: 91.482 ± 0.012°
• β: 98.773 ± 0.014°
• γ: 109.115 ± 0.016°
• Cell volume: 444.57 ± 0.13 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: 0.1608
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes