Information card for entry 7158119

Structure parameters

• Chemical name: Methyl (4‒methylpyridin‒2‒yl)carbamate
• Formula: C8 H10 N2 O2
• Calculated formula: C8 H10 N2 O2
• SMILES: O(C(=O)Nc1nccc(c1)C)C
• 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: 5.9064 ± 0.0003 Å
• b: 18.7809 ± 0.0008 Å
• c: 7.4306 ± 0.0004 Å
• α: 90°
• β: 97.589 ± 0.005°
• γ: 90°
• Cell volume: 817.04 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No