Information card for entry 1503398

Structure parameters

• Formula: C14 H13 N O5
• Calculated formula: C14 H13 N O5
• SMILES: C1(=O)C[C@@H]2[C@@](C=C1)(C)O[C@@H](c1ccc(cc1)N(=O)=O)O2.C1(=O)C[C@H]2[C@](C=C1)(C)O[C@H](c1ccc(cc1)N(=O)=O)O2
• 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: 7.5838 ± 0.0001 Å
• b: 17.6558 ± 0.0006 Å
• c: 9.6242 ± 0.0003 Å
• α: 90°
• β: 98.371 ± 0.002°
• γ: 90°
• Cell volume: 1274.93 ± 0.06 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: 0.0366
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No