Information card for entry 4505647

Structure parameters

• Formula: C13 H16 O2
• Calculated formula: C13 H16 O2
• SMILES: O=C1[C@H](CCCC1)[C@@H](O)c1ccccc1
• 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: 21.3075 ± 0.0009 Å
• b: 5.7687 ± 0.0008 Å
• c: 10.172 ± 0.0008 Å
• α: 90°
• β: 111.954 ± 0.004°
• γ: 90°
• Cell volume: 1159.64 ± 0.19 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0
• Weighted residual factors for all reflections included in the refinement: 0.03
• Goodness-of-fit parameter for all reflections included in the refinement: 3.39
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No