Information card for entry 4038877

Structure parameters

• Formula: C93 H65 Cl3 O7
• Calculated formula: C93 H63 Cl3 O7
• Title of publication: Synthesis of Naphthopyrans <i>via</i> Formal (3+3)-Annulation of Propargylic (Aza)-<i>para</i>-Quinone Methides with Naphthols.
• Authors of publication: Zhang, Xiang-Zhi; Li, Bao Qiong; Qiu, Zong-Wang; Ma, Aijun; Peng, Jin-Bao; Du, Ji-Yuan; Feng, Na; Xu, Xue-Tao; Pan, Han-Peng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.3659 ± 0.0002 Å
• b: 17.1828 ± 0.0006 Å
• c: 20.1654 ± 0.0008 Å
• α: 66.231 ± 0.002°
• β: 89.24 ± 0.002°
• γ: 89.986 ± 0.002°
• Cell volume: 2018.46 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No