Information card for entry 1511886

Structure parameters

• Common name: 11a,12-Dihydro-5b-methyl-5a,12a-epoxy-11H-dibenzo[b,h]fluorene-5,6,11,13(5bH)-tetrone
• Chemical name: 11a,12-Dihydro-5b-methyl-5a,12a-epoxy-11H-dibenzo[b,h]fluorene-5,6,11,13(5bH)-tetrone
• Formula: C22 H14 O5
• Calculated formula: C22 H14 O5
• SMILES: C1(=O)c2ccccc2C(=O)[C@]23[C@]1(O2)C[C@H]1[C@]3(C)C(=O)c2c(C1=O)cccc2.C1(=O)c2ccccc2C(=O)[C@@]23[C@@]1(O2)C[C@@H]1[C@@]3(C)C(=O)c2c(C1=O)cccc2
• Title of publication: Biomimetic Synthesis of Zeylanone and Zeylanone Epoxide by Dimerization of 2-Methyl-1,4-naphthoquinone
• Authors of publication: Maruo, Sayako; Nishio, Kazuyuki; Sasamori, Takahiro; Tokitoh, Norihiro; Kuramochi, Kouji; Tsubaki, Kazunori
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1556
• a: 12.1557 ± 0.0005 Å
• b: 11.7061 ± 0.0003 Å
• c: 12.5509 ± 0.0004 Å
• α: 90°
• β: 111.094 ± 0.0015°
• γ: 90°
• Cell volume: 1666.27 ± 0.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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 all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No