Information card for entry 7155672

Structure parameters

• Formula: C15 H21 Cs O6
• Calculated formula: C15 H21 Cs O6
• Title of publication: Fast & easy preparation of 3D scaffolds from methyl benzoate by a diversity oriented synthesis strategy based on Diels-Alder and ene-reactions
• Authors of publication: BROSSARD, Dominique; Retailleau, Pascal; Dumontet, Vincent; Breton, Philippe; Desrat, Sandy; Roussi, Fanny
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 18.318 ± 0.001 Å
• b: 7.395 ± 0.001 Å
• c: 12.871 ± 0.001 Å
• α: 90°
• β: 108.64 ± 0.05°
• γ: 90°
• Cell volume: 1652.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0737
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No