Information card for entry 2208198

Structure parameters

• Common name: Erythrocentaurin
• Chemical name: 5-Formyl-2,3-dihydroisocoumarin
• Formula: C10 H8 O3
• Calculated formula: C10 H8 O3
• SMILES: O1C(=O)c2cccc(c2CC1)C=O
• Title of publication: 5-Formyl-2,3-dihydroisocoumarin
• Authors of publication: Zamarrud; Viqar Uddin Ahmad; Shazia Anjum; M. Qaiser
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o405 - o407
• a: 7.651 ± 0.003 Å
• b: 4.0197 ± 0.0014 Å
• c: 26.701 ± 0.009 Å
• α: 90°
• β: 100.337 ± 0.009°
• γ: 90°
• Cell volume: 807.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes