Information card for entry 7157766

Structure parameters

• Formula: C33 H21 Cl3 N2 O4
• Calculated formula: C33 H21 Cl3 N2 O4
• SMILES: Clc1cc(Cl)c(C(=O)Nn2c(c(OCc3cc4OCOc4cc3)c3c4ccccc4ccc23)c2ccccc2)c(Cl)c1
• Title of publication: A Rh(ii)/phosphoric acid co-catalyzed three-component reaction of diazo-ketones with alcohols and azonaphthalenes: access to indole derivatives via a formal [3 + 2]-cycloaddition.
• Authors of publication: Yin, Xinru; Xu, Aimin; Hu, Jidi; Bao, Ming; Hu, Wenhao; Qian, Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 48
• Pages of publication: 9805 - 9809
• a: 14.0142 ± 0.0004 Å
• b: 21.038 ± 0.0005 Å
• c: 9.3503 ± 0.0003 Å
• α: 90°
• β: 90.176 ± 0.002°
• γ: 90°
• Cell volume: 2756.74 ± 0.14 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0703
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No