Information card for entry 1503400

Structure parameters

• Formula: C23 H18 N2 O4
• Calculated formula: C23 H18 N2 O4
• SMILES: [C@H](c1ccc(cc1)C#N)(C1=CC(C=C(C1=O)[C@H](c1ccc(cc1)C#N)O)(C)O)O.[C@@H](c1ccc(cc1)C#N)(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: 9.7173 ± 0.0001 Å
• b: 10.0311 ± 0.0001 Å
• c: 10.2086 ± 0.0001 Å
• α: 87.683 ± 0.001°
• β: 80.246 ± 0.001°
• γ: 86.487 ± 0.001°
• Cell volume: 978.401 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No