Information card for entry 4027212

Structure parameters

• Common name: 8a
• Chemical name: 8a
• Formula: C22 H13 Br O4
• Calculated formula: C22 H13 Br O4
• SMILES: BrC1=C2[C@]3(c4c(C1=O)cccc4)O[C@@]13[C@](C2)(C)C(=O)c2c(C1=O)cccc2.BrC1=C2[C@@]3(c4c(C1=O)cccc4)O[C@]13[C@@](C2)(C)C(=O)c2c(C1=O)cccc2
• Title of publication: Three Different Dimerizations of 2-Bromo-3-methyl-1,4-naphthoquinones
• Authors of publication: Shuhei Azuma; Kazuyuki Nishio; Konomi Kubo; Takahiro Sasamori; Norihiro Tokitoh; Kouji Kuramochi; Kazunori Tsubaki
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4812 - 4820
• a: 7.7643 ± 0.0002 Å
• b: 8.4551 ± 0.0004 Å
• c: 14.7234 ± 0.0007 Å
• α: 78.003 ± 0.002°
• β: 82.8791 ± 0.0015°
• γ: 62.504 ± 0.0018°
• Cell volume: 838.22 ± 0.06 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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 all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No