Information card for entry 4036576

Structure parameters

• Formula: C30 H32 O4
• Calculated formula: C30 H32 O4
• SMILES: Oc1c(O)cc2[C@@]3(c4c(C5(c6c([C@](c2c1)(C35C)C)cccc6)C)cccc4)C.O=C(OCC)C
• Title of publication: o-Quinones Derived from Tribenzotriquinacenes: Functionalization of Inner Bay Positions and Use for Single-Wing Extensions.
• Authors of publication: Zhang, Yu-Fei; Tian, Wan-Fa; Cao, Xiao-Ping; Kuck, Dietmar; Chow, Hak-Fun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2308 - 2319
• a: 9.8861 ± 0.0005 Å
• b: 23.7464 ± 0.0014 Å
• c: 10.5247 ± 0.0015 Å
• α: 90°
• β: 96.553 ± 0.007°
• γ: 90°
• Cell volume: 2454.6 ± 0.4 ų
• Cell temperature: 295.6 ± 0.2 K
• Ambient diffraction temperature: 295.6 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No