Information card for entry 2241368

Structure parameters

• Chemical name: (<i>tert</i>-Butylcarbamoyl)(4-chloro-2-oxo-2<i>H</i>-chromen-3-yl)methyl acetate
• Formula: C17 H18 Cl N O5
• Calculated formula: C17 H18 Cl N O5
• SMILES: c1(=O)c(c(c2c(cccc2)o1)Cl)C(C(=O)NC(C)(C)C)OC(=O)C
• Title of publication: Crystal structure of (<i>tert</i>-butylcarbamoyl)(4-chloro-2-oxo-2<i>H</i>-chromen-3-yl)methyl acetate
• Authors of publication: Moriguchi, Tetsuji; Jalli, Venkataprasad; Krishnamurthy, Suvratha; Tsuge, Akihiko; Yoja, Kenji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1002
• a: 29.831 ± 0.002 Å
• b: 29.831 ± 0.002 Å
• c: 9.7983 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7551.2 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes