Information card for entry 7234391

Structure parameters

• Formula: C10 H8 N2 O S
• Calculated formula: C10 H8 N2 O S
• Title of publication: Hydrogen bonding vs stacking interaction in the crystals of the simplest coumarin derivatives: study from the energetic viewpoint
• Authors of publication: Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy Mykolayovich; Trostianko , Pavlo V.; Geleverya, Anna O.; Bunyatyan, Natalya D.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• a: 7.3622 ± 0.0012 Å
• b: 7.8278 ± 0.0013 Å
• c: 9.5248 ± 0.0018 Å
• α: 73.758 ± 0.015°
• β: 69.604 ± 0.016°
• γ: 68.658 ± 0.015°
• Cell volume: 471.81 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No