Information card for entry 1503401

Structure parameters

• Formula: C23 H18 N2 O4
• Calculated formula: C23 H18 N2 O4
• SMILES: C(#N)c1ccc(cc1)[C@H](C1=CC(C=C(C1=O)[C@H](c1ccc(cc1)C#N)O)(C)O)O
• Title of publication: Exploring Morita-Baylis-Hillman reactions of p-quinols.
• Authors of publication: Redondo, María C; Ribagorda, María; Carreño, M Carmen
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 568 - 571
• a: 8.333 ± 0.0006 Å
• b: 22.7385 ± 0.0015 Å
• c: 10.352 ± 0.0007 Å
• α: 90°
• β: 105.193 ± 0.004°
• γ: 90°
• Cell volume: 1892.9 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No