Information card for entry 7153327

Structure parameters

• Formula: C33 H25 N O2
• Calculated formula: C33 H25 N O2
• SMILES: N1(C(=O)[C@@]23c4c(c5c(cccc5)[C@@H]2[C@@H]2c5c(c6c([C@]32C1=O)cccc6)cccc5)cccc4)CCC
• Title of publication: Reversal of regioselectivity (straight vs. cross ring closure) in the intramolecular [2+2] photocycloaddition of phenanthrene derivatives.
• Authors of publication: Kohmoto, Shigeo; Hisamatsu, Shugo; Mitsuhashi, Hakuei; Takahashi, Masahiro; Masu, Hyuma; Azumaya, Isao; Yamaguchi, Kentaro; Kishikawa, Keiki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 2174 - 2179
• a: 13.0567 ± 0.0001 Å
• b: 9.2544 ± 0.0001 Å
• c: 19.7847 ± 0.0002 Å
• α: 90°
• β: 100.23°
• γ: 90°
• Cell volume: 2352.62 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No