Information card for entry 1501910

Structure parameters

• Formula: C29 H26 O2
• Calculated formula: C29 H26 O2
• SMILES: O=C1C=C2C(CCc3cc(OC)ccc3C(=C2c2ccccc12)c1ccccc1)(C)C
• Title of publication: Synthesis of 1,4-naphthoquinone methides via acid-catalyzed cascade cyclizations of benzannulated enediynyl alcohols.
• Authors of publication: Wen, Bo; Petersen, Jeffrey L.; Wang, Kung K.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 168 - 171
• a: 6.1374 ± 0.0004 Å
• b: 11.8458 ± 0.0007 Å
• c: 30.2363 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2198.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No