Information card for entry 7158121

Structure parameters

• Chemical name: 2‒Methoxyethyl quinolin‒2‒ylcarbamate
• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: O(C(=O)Nc1nc2c(cccc2)cc1)CCOC
• Title of publication: Catalyst-free synthesis of substituted pyridin-2-yl, quinolin-2-yl, and isoquinolin-1-yl carbamates from the corresponding hetaryl ureas and alcohols.
• Authors of publication: Kasatkina, Svetlana O.; Geyl, Kirill K.; Baykov, Sergey V.; Boyarskaya, Irina A.; Boyarskiy, Vadim P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 27
• Pages of publication: 6059 - 6065
• a: 11.9095 ± 0.0002 Å
• b: 7.9623 ± 0.0001 Å
• c: 25.3411 ± 0.0004 Å
• α: 90°
• β: 95.957 ± 0.001°
• γ: 90°
• Cell volume: 2390.04 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0415
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No