Information card for entry 7156761

Structure parameters

• Chemical name: 2-((6aR,7R,10aS)-2-Methyl-6-oxo-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-7-yl)acetaldehyde
• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• Title of publication: Decarboxylative, trienamine mediated cycloaddition for the synthesis of 3,4-dihydrocoumarin derivatives.
• Authors of publication: Albrecht, Anna; Bojanowski, Jan; Kot, Adrianna; Sieroń, Lesław
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4238 - 4242
• a: 8.5399 ± 0.0001 Å
• b: 7.2817 ± 0.0001 Å
• c: 10.6201 ± 0.0001 Å
• α: 90°
• β: 105.546 ± 0.001°
• γ: 90°
• Cell volume: 636.25 ± 0.013 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No