Information card for entry 7245194

Structure parameters

• Chemical name: LXF-118-nl
• Formula: C14 H16 N2 O3
• Calculated formula: C14 H16 N2 O3
• SMILES: O=C(NCC(=O)OC)c1[nH]c2c(c1)c(cc(c2)C)C
• Title of publication: Sustainable multicomponent indole synthesis with broad scope
• Authors of publication: Lei, Xiaofang; Angeli, Giasemi K.; Neochoritis, Constantinos G.; Dömling, Alexander
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 16
• Pages of publication: 6168 - 6171
• a: 15.1633 ± 0.001 Å
• b: 5.1388 ± 0.0003 Å
• c: 17.4106 ± 0.0011 Å
• α: 90°
• β: 101.494 ± 0.003°
• γ: 90°
• Cell volume: 1329.45 ± 0.14 ų
• Cell temperature: 209.99 K
• Ambient diffraction temperature: 209.99 K
• Number of distinct elements: 4
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No