Information card for entry 7128760

Structure parameters

• Chemical name: Methyl 1-oxo-1,2-dihydroisoquinoline-3-carboxylate
• Formula: C11 H9 N O3
• Calculated formula: C11 H9 N O3
• SMILES: O=c1[nH]c(cc2ccccc12)C(=O)OC
• Title of publication: Sulfonium ion-promoted traceless Schmidt reaction of alkyl azides.
• Authors of publication: Ardiansah, Bayu; Tanimoto, Hiroki; Tomohiro, Takenori; Morimoto, Tsumoru; Kakiuchi, Kiyomi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 70
• Pages of publication: 8738 - 8741
• a: 10.7867 ± 0.0004 Å
• b: 3.95279 ± 0.00013 Å
• c: 21.358 ± 0.0007 Å
• α: 90°
• β: 90.388 ± 0.006°
• γ: 90°
• Cell volume: 910.63 ± 0.05 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No