Information card for entry 7111058

Structure parameters

• Formula: C18 H16 O4
• Calculated formula: C18 H16 O4
• SMILES: Oc1c(cccc1C=O)CC(=C)Cc1cccc(c1O)C=O
• Title of publication: Highly selective formation of 2∶2 macrocycles from a novel hydroxybenzaldehyde derivative and diamines
• Authors of publication: Houjou, Hirohiko; Lee, Sung-Kil; Hishikawa, Yukio; Nagawa, Yoshinobu; Hiratani, Kazuhisa
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 22
• Pages of publication: 2197
• a: 7.9346 ± 0.0004 Å
• b: 14.3035 ± 0.0008 Å
• c: 13.3949 ± 0.0007 Å
• α: 90°
• β: 102.181 ± 0.002°
• γ: 90°
• Cell volume: 1485.99 ± 0.14 ų
• Cell temperature: 193.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 3.547
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No