Information card for entry 7221687

Structure parameters

• Formula: C17 H26 O2
• Calculated formula: C17 H26 O2
• SMILES: O=C1CC(C)(C)CC2=C1[C@H]1[C@H](C)CC[C@@H]1C(O2)(C)C.O=C1CC(C)(C)CC2=C1[C@@H]1[C@@H](C)CC[C@H]1C(O2)(C)C
• Title of publication: Efficient catalyst for one-pot solvent free enantioselective Knoevenagel-[3+3] cycloaddition and Knoevenagel-Hetero-Diels-Alder Reactions
• Authors of publication: Bhat, Sujata Vasudev; Fernandes, Sylvia; Rajakannu, Palanisamy
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 5.9897 ± 0.0017 Å
• b: 12.612 ± 0.004 Å
• c: 19.986 ± 0.006 Å
• α: 90°
• β: 96.062 ± 0.005°
• γ: 90°
• Cell volume: 1501.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No