Information card for entry 1514759

Structure parameters

• Formula: C18 H18 I2 O2
• Calculated formula: C18 H18 I2 O2
• SMILES: IC(=C(\I)[C@@H](O)[C@H](CO)Cc1ccccc1)\c1ccccc1
• Title of publication: Asymmetric synthesis of propargylic alcohols via aldol reaction of aldehydes with ynals promoted by prolinol ether‒transition metal‒Brønsted acid cooperative catalysis
• Authors of publication: Gómez-Bengoa, Enrique; García, Jesús M.; Jiménez, Sandra; Lapuerta, Irati; Mielgo, Antonia; Odriozola, José M.; Otazo, Itziar; Razkin, Jesús; Urruzuno, Iñaki; Vera, Silvia; Oiarbide, Mikel; Palomo, Claudio
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 3198
• a: 7.7537 ± 0.0002 Å
• b: 8.7833 ± 0.0003 Å
• c: 28.0793 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1912.29 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No