Information card for entry 1567784

Structure parameters

• Formula: C21 H27 Cl N O1.5
• Calculated formula: C21 H27 Cl N O1.5
• SMILES: [Cl-].[Cl-].O.O(c1ccc([C@H]2C[C@@H]3c4ccccc4[C@H]2C[C@@H]3C[NH2+]C)cc1)C.O(c1ccc([C@@H]2C[C@H]3c4ccccc4[C@@H]2C[C@H]3C[NH2+]C)cc1)C
• Title of publication: Synthesis of Complex Bicyclic Scaffolds by Intermolecular Photosensitized Dearomative Cycloadditions of Activated Alkenes and Naphthalenes
• Authors of publication: Wang, Wang; Cai, Yanyao; Guo, Renyu; Brown, M. Kevin
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 16.0511 ± 0.0005 Å
• b: 7.76 ± 0.0003 Å
• c: 17.0992 ± 0.0006 Å
• α: 90°
• β: 117.512 ± 0.001°
• γ: 90°
• Cell volume: 1888.96 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No