Information card for entry 7156760

Structure parameters

• Chemical name: 2-((6aS,7S,10aR)-2-methoxy-6-oxo-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-7-yl)acetaldehyde
• Formula: C16 H16 O4
• Calculated formula: C16 H16 O4
• 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: 7.92142 ± 0.00004 Å
• b: 7.19257 ± 0.00004 Å
• c: 11.36141 ± 0.00005 Å
• α: 90°
• β: 97.7125 ± 0.0004°
• γ: 90°
• Cell volume: 641.465 ± 0.006 ų
• Cell temperature: 100 ± 0.1 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: 0.0238
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No