Information card for entry 4505649

Structure parameters

• Formula: C14 H18 O2
• Calculated formula: C14 H18 O2
• SMILES: O=C1[C@@H](CCCC1)[C@H](O)c1ccc(cc1)C.O=C1[C@H](CCCC1)[C@@H](O)c1ccc(cc1)C
• Title of publication: Cycloalkanone-Based Threo and Erythro Aldols as Supramolecular Synthons in Crystal Engineering
• Authors of publication: Kitamura, Masato; Nakano, Keiji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 25
• a: 14.9 ± 0.002 Å
• b: 5.743 ± 0.001 Å
• c: 15.803 ± 0.001 Å
• α: 90°
• β: 115.555 ± 0.006°
• γ: 90°
• Cell volume: 1220 ± 0.3 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 4.538
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No