Information card for entry 7152017

Structure parameters

• Formula: C18 H25 N O5
• Calculated formula: C18 H25 N O5
• SMILES: O=C(OC)c1c(NC(=O)C)c(cc(c1C(=O)OC)C(C)C)C(C)C
• Title of publication: Practical three-component synthesis of crowded arenes with donor-acceptor substitution.
• Authors of publication: Fichtler, Robert; Neudörfl, Jörg-M; Jacobi von Wangelin, Axel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 7224 - 7236
• a: 8.3411 ± 0.0013 Å
• b: 17.2794 ± 0.0017 Å
• c: 12.2343 ± 0.0019 Å
• α: 90°
• β: 98.713 ± 0.005°
• γ: 90°
• Cell volume: 1743 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1036
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No