Information card for entry 1542911

Structure parameters

• Formula: C21 H17 N O7
• Calculated formula: C21 H17 N O7
• SMILES: C1(=C(C(=O)c2ccccc2C1=O)O)[C@@H](c1ccccc1)[C@H](COC(=O)C)N(=O)=O
• Title of publication: Removing the superfluous: a supported squaramide catalyst with a minimalistic linker applied to the enantioselective flow synthesis of pyranonaphthoquinones
• Authors of publication: Osorio-Planes, Laura; Rodríguez-Escrich, Carles; Pericàs, Miquel A.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 4686
• a: 8.914 ± 0.0008 Å
• b: 10.559 ± 0.0007 Å
• c: 10.6874 ± 0.0007 Å
• α: 82.779 ± 0.006°
• β: 72.066 ± 0.007°
• γ: 70.261 ± 0.007°
• Cell volume: 900.55 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No