Information card for entry 4114989

Structure parameters

• Formula: C21 H18 O2
• Calculated formula: C21 H18 O2
• SMILES: O=C1[C@]2([C@@H](C(=O)C(=C1)C)C2(c1ccccc1)c1ccccc1)C.O=C1[C@@]2([C@H](C(=O)C(=C1)C)C2(c1ccccc1)c1ccccc1)C
• Title of publication: Substituent Effects on the Stereochemistry in the [2 + 2] Photocycloaddition Reaction of Homobenzoquinone Derivative with Variously Substituted Alkenes and Alkynes
• Authors of publication: Ken Kokubo; Hiroshi Yamaguchi; Tatsuya Kawamoto; Takumi Oshima
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 8912 - 8921
• a: 12.32 ± 0.01 Å
• b: 16.69 ± 0.01 Å
• c: 8.076 ± 0.003 Å
• α: 90.04 ± 0.05°
• β: 94.64 ± 0.05°
• γ: 90.11 ± 0.07°
• Cell volume: 1655.1 ± 1.8 ų
• Cell temperature: 298 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: 0.054
• Weighted residual factors for significantly intense reflections: 0.057
• Goodness-of-fit parameter for significantly intense reflections: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK-alpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No