Information card for entry 4027211

Structure parameters

• Common name: 5a
• Chemical name: 5a
• Formula: C23 H17 Br O5
• Calculated formula: C23 H17 Br O5
• SMILES: O=C1c2ccccc2C(=O)C2=C1CCc1c(O2)c2ccccc2c(c1Br)O.CO
• 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: 7.4477 ± 0.0003 Å
• b: 12.7681 ± 0.0005 Å
• c: 19.9691 ± 0.0007 Å
• α: 99.9974 ± 0.0015°
• β: 94.1978 ± 0.0014°
• γ: 98.252 ± 0.002°
• Cell volume: 1841.32 ± 0.12 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: 0.0683
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No