Information card for entry 4023989

Structure parameters

• Formula: C18 H17 N O4
• Calculated formula: C18 H17 N O4
• SMILES: O=C1C(=CC[C@]21C[C@H]1C=C[C@@H]2C1)[C@@H](O)c1ccc(N(=O)=O)cc1.O=C1C(=CC[C@@]21C[C@@H]1C=C[C@H]2C1)[C@H](O)c1ccc(N(=O)=O)cc1
• Title of publication: Morita-Baylis-Hillman Reaction of Masked 5-Alkylidene-2-cyclopentenones: General Entry to 5-Alkylidene-2-(hydroxyalkyl)-2-cyclopentenones
• Authors of publication: Pohmakotr, Manat; Thamapipol, Sirinporn; Tuchinda, Patoomratana; Prabpai, Samran; Kongsaeree, Palangpon; Reutrakul, Vichai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Journal issue: 14
• Pages of publication: 5418 - 5420
• a: 6.8199 ± 0.0002 Å
• b: 10.4955 ± 0.0005 Å
• c: 22.5277 ± 0.001 Å
• α: 90°
• β: 105.663 ± 0.003°
• γ: 90°
• Cell volume: 1552.61 ± 0.11 ų
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No