Information card for entry 7151390

Structure parameters

• Formula: C34 H31 N O3
• Calculated formula: C34 H31 N O3
• SMILES: O=C1[C@@]2([C@H](C[C@]1(C(=C2c1ccccc1)c1ccccc1)c1ccccc1)C(=O)N)c1ccccc1.OCC.O=C1[C@]2([C@@H](C[C@@]1(C(=C2c1ccccc1)c1ccccc1)c1ccccc1)C(=O)N)c1ccccc1.OCC
• 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: 11.882 ± 0.005 Å
• b: 12.857 ± 0.003 Å
• c: 10.411 ± 0.005 Å
• α: 98.94 ± 0.03°
• β: 104.64 ± 0.04°
• γ: 63.49 ± 0.02°
• Cell volume: 1375.4 ± 1 ų
• Cell temperature: 293.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No