Information card for entry 1550379

Structure parameters

• Formula: C21 H24 O4
• Calculated formula: C21 H24 O4
• SMILES: C1(=O)OCc2cc3[C@H]4C(=C)[C@@H]5C([C@H]([C@@]4(O)c3c(c12)C(O)(C)C)C5)(C)C
• Title of publication: Alder-Ene Reactions Driven by High Steric Strain and Bond Angle Distortion to Form Benzocyclobutenes
• Authors of publication: Gupta, Saswata; Lin, Yongjia; Xia, Yuanzhi; Wink, Donald; Lee, Daesung
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 6.2996 ± 0.0004 Å
• b: 14.6723 ± 0.0011 Å
• c: 19.1704 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1771.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No