Information card for entry 2003522

Structure parameters

• Chemical name: 2-bromo-2,3-dihydro-2,3-(bibenzyl)methano-1,4-naphthoquinone
• Formula: C25 H17 Br O2
• Calculated formula: C25 H17 Br O2
• SMILES: Br[C@]12C(=O)c3c(C(=O)[C@H]1C12c2c(CCc4c1cccc4)cccc2)cccc3.Br[C@@]12C(=O)c3c(C(=O)[C@@H]1C12c2c(CCc4c1cccc4)cccc2)cccc3
• Title of publication: Two Conformational Isomers of 2-Bromo-2,3-dihydro-2,3-(bibenzyl-2,2'-diyl)methano-1,4-naphthoquinone
• Authors of publication: Tamura, H.; Oshima, T.; Matsubayashi, G.; Nagai, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 1148 - 1152
• a: 9.165 ± 0.001 Å
• b: 13.155 ± 0.001 Å
• c: 8.85 ± 0.001 Å
• α: 101.58 ± 0.01°
• β: 116.59 ± 0.01°
• γ: 80.77 ± 0.01°
• Cell volume: 931.69 ± 0.18 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.037
• Weighted residual factors for significantly intense reflections: 0.04
• Goodness-of-fit parameter for significantly intense reflections: 1.48
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No