Information card for entry 7151389

Structure parameters

• Formula: C43 H36 O4
• Calculated formula: C43 H36 O4
• SMILES: O=C1[C@@]2([C@@H]([C@H]([C@]1(c1c2c2ccccc2c2c1cccc2)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1.O=C(CC)CC.O=C1[C@]2([C@H]([C@@H]([C@@]1(c1c2c2ccccc2c2c1cccc2)c1ccccc1)C(=O)O)c1ccccc1)c1ccccc1.O=C(CC)CC
• Title of publication: Carboxylic acid clathrate hosts of Diels‒Alder adducts of phencyclone and 2-alkenoic acids. Role of bidentate C‒H⋯O hydrogen bonds between the phenanthrene and carbonyl groups in host‒host networksElectronic supplementary information (ESI) available: structures and packing diagrams. See http://www.rsc.org/suppdata/ob/b2/b212129h/
• Authors of publication: Yoshitake, Yasuyuki; Misaka, Junichi; Abe, Masaki; Yamasaki, Masatoshi; Eto, Masashi; Harano, Kazunobu
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 7
• Pages of publication: 1240
• a: 11.899 ± 0.001 Å
• b: 13.792 ± 0.001 Å
• c: 11.684 ± 0.001 Å
• α: 98.192 ± 0.008°
• β: 111.951 ± 0.007°
• γ: 67.864 ± 0.007°
• Cell volume: 1647.4 ± 0.3 ų
• Cell temperature: 293.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No