Information card for entry 7234394

Structure parameters

• Formula: C10 H7 N O2 S
• Calculated formula: C10 H7 N O2 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: 11.3493 ± 0.001 Å
• b: 5.6476 ± 0.0004 Å
• c: 14.2419 ± 0.001 Å
• α: 90°
• β: 100.689 ± 0.008°
• γ: 90°
• Cell volume: 897.01 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No