Information card for entry 7127082

Structure parameters

• Formula: C15 H18 F0.5 N3 O6 P
• Calculated formula: C15 H17 F N3 O5 P
• SMILES: P(=O)(OC)(OC)C(=N#N)[C@@H]1N(C(=O)OCC)C=Cc2c1ccc(c2)F
• Title of publication: Asymmetric acyl-Mannich reaction of isoquinolines with α-(diazomethyl)phosphonate and diazoacetate catalyzed by chiral Brønsted acids.
• Authors of publication: Wu, Wei; Wang, Yan; Guo, Jing; Cai, Liu; Chen, Yuan; Huang, Yanmin; Peng, Yungui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 76
• Pages of publication: 11235 - 11238
• a: 11.2111 ± 0.0002 Å
• b: 6.05545 ± 0.00012 Å
• c: 13.6909 ± 0.0003 Å
• α: 90°
• β: 112.986 ± 0.003°
• γ: 90°
• Cell volume: 855.65 ± 0.04 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No